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

• ChemBase编号: 848083
• 分子式: C21H25ClN2O4
• 平均质量: 404.8872
• 单一同位素质量: 404.15028497
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)CN(C)C
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)CN(C)C)OC
• InChI: InChI=1S/C21H25ClN2O4/c1-24(2)12-20(25)23-11-16-8-14-7-13(9-18(22)21(14)28-16)17-10-15(26-3)5-6-19(17)27-4/h5-7,9-10,16H,8,11-12H2,1-4H3,(H,23,25)
• InChIKey: UHZZJFMXKFAKQW-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-(dimethylamino)acetamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(dimethylamino)acetamide
• 别名: N~1~-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 14.292857
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7715235
• LogD (pH = 7.4): 2.4095325
• Log P: 2.764519
• 摩尔折射率: 109.191 cm^3
• 极化性: 43.762268 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: 3.79
• LOG S: -3.97
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4