(2S)-N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 452935
• 分子式: C21H21ClN2O3
• 平均质量: 384.85604
• 单一同位素质量: 384.12407022
• SMILES: c12c(cc(cc1c1ccc(cc1)Cl)C)CC(O2)CNC(=O)[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)NCC1Cc2c(O1)c(cc(c2)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H21ClN2O3/c1-12-8-14-10-16(11-23-21(26)18-6-7-19(25)24-18)27-20(14)17(9-12)13-2-4-15(22)5-3-13/h2-5,8-9,16,18H,6-7,10-11H2,1H3,(H,23,26)(H,24,25)/t16?,18-/m0/s1
• InChIKey: CSINJVFMGYDPCM-DAFXYXGESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-oxopyrrolidine-2-carboxamide
• 别名: N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-oxo-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.271246
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0354598
• LogD (pH = 7.4): 3.0354085
• Log P: 3.0354605
• 摩尔折射率: 103.3209 cm^3
• 极化性: 41.26399 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 3.69
• LOG S: -4.43
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4