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

• ChemBase编号: 421830
• 分子式: C22H26ClNO4
• 平均质量: 403.89914
• 单一同位素质量: 403.155036
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)C(C)(C)C
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)C(C)(C)C)OC
• InChI: InChI=1S/C22H26ClNO4/c1-22(2,3)21(25)24-12-16-9-14-8-13(10-18(23)20(14)28-16)17-11-15(26-4)6-7-19(17)27-5/h6-8,10-11,16H,9,12H2,1-5H3,(H,24,25)
• InChIKey: DTLCYSSFIXHOHD-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}-2,2-dimethylpropanamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethylpropanamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 14.481122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.672557
• LogD (pH = 7.4): 4.672557
• Log P: 4.672557
• 摩尔折射率: 109.4644 cm^3
• 极化性: 44.07576 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.61
• LOG S: -5.74
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 4