2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-[(3R)-pyrrolidin-3-yl]acetamide

• ChemBase编号: 694044
• 分子式: C15H17ClN2O2
• 平均质量: 292.76068
• 单一同位素质量: 292.09785547
• SMILES: c1(c2c(oc1)cc(c(c2)Cl)C)CC(=O)N[C@@H]1CCNC1
• Canonical SMILES: O=C(Cc1coc2c1cc(Cl)c(c2)C)N[C@H]1CNCC1
• InChI: InChI=1S/C15H17ClN2O2/c1-9-4-14-12(6-13(9)16)10(8-20-14)5-15(19)18-11-2-3-17-7-11/h4,6,8,11,17H,2-3,5,7H2,1H3,(H,18,19)/t11-/m1/s1
• InChIKey: HPHJBNWRHKXEKV-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-[(3R)-pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-[(3R)-pyrrolidin-3-yl]acetamide
• 别名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-[(3R)-pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.576628
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.3447224
• LogD (pH = 7.4): -0.92319816
• Log P: 1.8881155
• 摩尔折射率: 78.0626 cm^3
• 极化性: 31.383327 Å^3
• 极化表面积: 54.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -2.92
• 极化表面积: 54.27 Å^2
• 可自由旋转的化学键: 3