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

• ChemBase编号: 663248
• 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)CC(C)C
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)CC(C)C)OC
• InChI: InChI=1S/C22H26ClNO4/c1-13(2)7-21(25)24-12-17-9-15-8-14(10-19(23)22(15)28-17)18-11-16(26-3)5-6-20(18)27-4/h5-6,8,10-11,13,17H,7,9,12H2,1-4H3,(H,24,25)
• InChIKey: YSAOVJGBGBWEQH-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}-3-methylbutanamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylbutanamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 14.574446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.305144
• LogD (pH = 7.4): 4.305144
• Log P: 4.305144
• 摩尔折射率: 109.5385 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.83
• LOG S: -6.2
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 4