(2S)-5-oxo-N-{[7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 352580
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: c12c(c3ncccc3)cccc2CC(O1)CNC(=O)[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ccccn1
• InChI: InChI=1S/C19H19N3O3/c23-17-8-7-16(22-17)19(24)21-11-13-10-12-4-3-5-14(18(12)25-13)15-6-1-2-9-20-15/h1-6,9,13,16H,7-8,10-11H2,(H,21,24)(H,22,23)/t13?,16-/m0/s1
• InChIKey: KMVXROVSOAKMRA-VYIIXAMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-oxo-N-{[7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-5-oxo-N-{[7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: 5-oxo-N-{[7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.242941
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0800956
• LogD (pH = 7.4): 1.0860399
• Log P: 1.0861722
• Molar Refractivity: 90.946 cm^3
• Polarizability: 36.74432 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.27
• LOG S: -2.34
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 4