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

• ChemBase编号: 352580
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (2S)-5-oxo-N-{[7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-5-oxo-N-{[7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 5-oxo-N-{[7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.242941
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0800956
• LogD (pH = 7.4): 1.0860399
• Log P: 1.0861722
• 摩尔折射率: 90.946 cm^3
• 极化性: 36.74432 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.34
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 4