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(2S,4R)-4-amino-1-(1-benzoxepine-4-carbonyl)-N-ethylpyrrolidine-2-carboxamide
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ChemBase ID:
323786
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Molecular Formular:
C18H21N3O3
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Molecular Mass:
327.37764
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Monoisotopic Mass:
327.15829155
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SMILES and InChIs
SMILES:
N1(C(=O)C2=Cc3c(OC=C2)cccc3)[C@H](C(=O)NCC)C[C@H](C1)N
Canonical SMILES:
CCNC(=O)[C@@H]1C[C@H](CN1C(=O)C1=Cc2ccccc2OC=C1)N
InChI:
InChI=1S/C18H21N3O3/c1-2-20-17(22)15-10-14(19)11-21(15)18(23)13-7-8-24-16-6-4-3-5-12(16)9-13/h3-9,14-15H,2,10-11,19H2,1H3,(H,20,22)/t14-,15+/m1/s1
InChIKey:
GHJHTPFJVKHLQE-CABCVRRESA-N
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Cite this record
CBID:323786 http://www.chembase.cn/molecule-323786.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4R)-4-amino-1-(1-benzoxepine-4-carbonyl)-N-ethylpyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S,4R)-4-amino-1-(1-benzoxepine-4-carbonyl)-N-ethylpyrrolidine-2-carboxamide
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Synonyms
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(2S,4R)-4-amino-1-(1-benzoxepin-4-ylcarbonyl)-N-ethylpyrrolidine-2-carboxamide
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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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15.236819
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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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LogD (pH = 5.5)
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-2.7721212
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LogD (pH = 7.4)
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-1.5700579
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Log P
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0.16752023
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Molar Refractivity
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91.6711 cm3
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Polarizability
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35.179447 Å3
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Polar Surface Area
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84.66 Å2
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Rotatable Bonds
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3
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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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-0.42
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LOG S
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-2.54
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Polar Surface Area
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84.66 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent