N-(1-cyclobutanecarbonylazepan-3-yl)-2-(3,4-dimethoxyphenyl)acetamide

• ChemBase编号: 759177
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)C2CCC2)CC(NC(=O)Cc2cc(c(cc2)OC)OC)CCCC1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NC1CCCCN(C1)C(=O)C1CCC1
• InChI: InChI=1S/C21H30N2O4/c1-26-18-10-9-15(12-19(18)27-2)13-20(24)22-17-8-3-4-11-23(14-17)21(25)16-6-5-7-16/h9-10,12,16-17H,3-8,11,13-14H2,1-2H3,(H,22,24)
• InChIKey: FVTWKGPEKJYEIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclobutanecarbonylazepan-3-yl)-2-(3,4-dimethoxyphenyl)acetamide
• IUPAC传统名: N-(1-cyclobutanecarbonylazepan-3-yl)-2-(3,4-dimethoxyphenyl)acetamide
• 别名: N-[1-(cyclobutylcarbonyl)azepan-3-yl]-2-(3,4-dimethoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.369929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0924213
• LogD (pH = 7.4): 2.092422
• Log P: 2.092422
• 摩尔折射率: 103.1136 cm^3
• 极化性: 40.274082 Å^3
• 极化表面积: 67.87 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: 1.65
• LOG S: -3.34
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6