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

• ChemBase编号: 652750
• 分子式: C18H17ClN2O3S
• 平均质量: 376.85718
• 单一同位素质量: 376.06484109
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C18H17ClN2O3S/c19-14-7-11(10-3-4-25-9-10)5-12-6-13(24-17(12)14)8-20-18(23)15-1-2-16(22)21-15/h3-5,7,9,13,15H,1-2,6,8H2,(H,20,23)(H,21,22)/t13?,15-/m0/s1
• InChIKey: ZKXQZZIMUOQUDJ-WUJWULDRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.541795
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3024774
• LogD (pH = 7.4): 2.3022034
• Log P: 2.302481
• 摩尔折射率: 95.3855 cm^3
• 极化性: 38.2024 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: 2.96
• LOG S: -4.05
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4