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N-[(3S,5S)-5-(diethylcarbamoyl)-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
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ChemBase ID:
510186
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Molecular Formular:
C19H30N4O3
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Molecular Mass:
362.4665
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Monoisotopic Mass:
362.23179084
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SMILES and InChIs
SMILES:
c1(C(=O)N[C@H]2C[C@H](N(C2)C/C(=C/C)/C)C(=O)N(CC)CC)onc(c1)C
Canonical SMILES:
CCN(C(=O)[C@@H]1C[C@@H](CN1C/C(=C/C)/C)NC(=O)c1onc(c1)C)CC
InChI:
InChI=1S/C19H30N4O3/c1-6-13(4)11-23-12-15(10-16(23)19(25)22(7-2)8-3)20-18(24)17-9-14(5)21-26-17/h6,9,15-16H,7-8,10-12H2,1-5H3,(H,20,24)/b13-6+/t15-,16-/m0/s1
InChIKey:
BNWWUIPUSJQEAQ-ZRTYIFCMSA-N
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Cite this record
CBID:510186 http://www.chembase.cn/molecule-510186.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(3S,5S)-5-(diethylcarbamoyl)-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
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IUPAC Traditional name
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N-[(3S,5S)-5-(diethylcarbamoyl)-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
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Synonyms
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(4S)-N,N-diethyl-1-[(2E)-2-methylbut-2-en-1-yl]-4-{[(3-methylisoxazol-5-yl)carbonyl]amino}-L-prolinamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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11.592617
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-0.37906992
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LogD (pH = 7.4)
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0.7582547
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Log P
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0.83553636
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Molar Refractivity
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102.5907 cm3
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Polarizability
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38.48617 Å3
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Polar Surface Area
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78.68 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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0.81
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LOG S
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-2.54
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Polar Surface Area
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78.68 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent