N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 719029
• 分子式: C23H27ClN2O4
• 平均质量: 430.92448
• 单一同位素质量: 430.16593503
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)CN1CCCC1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)CN1CCCC1)OC
• InChI: InChI=1S/C23H27ClN2O4/c1-28-17-5-6-21(29-2)19(12-17)15-9-16-10-18(30-23(16)20(24)11-15)13-25-22(27)14-26-7-3-4-8-26/h5-6,9,11-12,18H,3-4,7-8,10,13-14H2,1-2H3,(H,25,27)
• InChIKey: HTOAPJUBPIBNDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyrrolidin-1-yl)acetamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.3449335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0199721
• LogD (pH = 7.4): 2.7157922
• Log P: 3.1703165
• 摩尔折射率: 116.732 cm^3
• 极化性: 46.71663 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.54
• LOG S: -4.65
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5