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

• ChemBase编号: 597306
• 分子式: C23H27ClN2O5
• 平均质量: 446.92388
• 单一同位素质量: 446.16084965
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)CCC(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)CCC(=O)N(C)C)OC
• InChI: InChI=1S/C23H27ClN2O5/c1-26(2)22(28)8-7-21(27)25-13-17-10-15-9-14(11-19(24)23(15)31-17)18-12-16(29-3)5-6-20(18)30-4/h5-6,9,11-12,17H,7-8,10,13H2,1-4H3,(H,25,27)
• InChIKey: FGNLGFBNYAAMGY-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}-N,N-dimethylbutanediamide
• IUPAC传统名: N'-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-N,N-dimethylsuccinamide
• 别名: N'-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-N,N-dimethylsuccinamide

理论计算性质

JChem

• Acid pKa: 14.5520935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3382926
• LogD (pH = 7.4): 2.3382926
• Log P: 2.3382926
• 摩尔折射率: 118.2709 cm^3
• 极化性: 47.140247 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.98
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6