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

• ChemBase编号: 667908
• 分子式: C26H24ClNO6
• 平均质量: 481.92486
• 单一同位素质量: 481.12921517
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)Cc1ccc2c(c1)OCO2)OC
• InChI: InChI=1S/C26H24ClNO6/c1-30-18-4-6-22(31-2)20(12-18)16-9-17-10-19(34-26(17)21(27)11-16)13-28-25(29)8-15-3-5-23-24(7-15)33-14-32-23/h3-7,9,11-12,19H,8,10,13-14H2,1-2H3,(H,28,29)
• InChIKey: GROZHMGXXRGEJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.23071
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.3305936
• LogD (pH = 7.4): 4.3305936
• Log P: 4.3305936
• 摩尔折射率: 126.2508 cm^3
• 极化性: 50.617138 Å^3
• 极化表面积: 75.25 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: 6
• 质子供体: 1
• Log P: 4.66
• LOG S: -6.2
• 极化表面积: 75.25 Å^2
• 可自由旋转的化学键: 5