(2S)-N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 372790
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: c12c(c3cc4c(nc(cc4)C)cc3)cc(cc1CC(O2)CNC(=O)[C@H]1NC(=O)CC1)C
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)NCC1Cc2c(O1)c(cc(c2)C)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C25H25N3O3/c1-14-9-18-12-19(13-26-25(30)22-7-8-23(29)28-22)31-24(18)20(10-14)16-5-6-21-17(11-16)4-3-15(2)27-21/h3-6,9-11,19,22H,7-8,12-13H2,1-2H3,(H,26,30)(H,28,29)/t19?,22-/m0/s1
• InChIKey: BPBHIFIFNBTJPL-BPARTEKVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-oxopyrrolidine-2-carboxamide
• 别名: N-{[5-methyl-7-(2-methyl-6-quinolinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-oxo-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.264025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.592647
• LogD (pH = 7.4): 2.7185113
• Log P: 2.7204406
• 摩尔折射率: 117.0289 cm^3
• 极化性: 47.805073 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: 3.34
• LOG S: -5.03
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 4