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(2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxamide
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ChemBase ID:
320822
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Molecular Formular:
C23H20N4O3
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Molecular Mass:
400.4299
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Monoisotopic Mass:
400.15354052
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SMILES and InChIs
SMILES:
N1(C(=O)c2[nH]ccc2)[C@H](C(=O)Nc2ccc(c3nc4c(o3)cccc4)cc2)CCC1
Canonical SMILES:
O=C([C@@H]1CCCN1C(=O)c1ccc[nH]1)Nc1ccc(cc1)c1nc2c(o1)cccc2
InChI:
InChI=1S/C23H20N4O3/c28-21(19-7-4-14-27(19)23(29)18-6-3-13-24-18)25-16-11-9-15(10-12-16)22-26-17-5-1-2-8-20(17)30-22/h1-3,5-6,8-13,19,24H,4,7,14H2,(H,25,28)/t19-/m0/s1
InChIKey:
RSYSNLXDQVCLJQ-IBGZPJMESA-N
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Cite this record
CBID:320822 http://www.chembase.cn/molecule-320822.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxamide
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Synonyms
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N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(1H-pyrrol-2-ylcarbonyl)-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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12.7697525
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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3.1725502
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LogD (pH = 7.4)
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3.1725504
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Log P
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3.1725523
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Molar Refractivity
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122.981 cm3
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Polarizability
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43.9154 Å3
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Polar Surface Area
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91.23 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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1.7
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LOG S
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-3.56
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Polar Surface Area
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91.23 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent