N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-2,4-dimethoxybenzamide

• ChemBase编号: 525412
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(C(=O)Nc2cc(c(NC(=O)C(C)(C)C)cc2)C)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)Nc1ccc(c(c1)C)NC(=O)C(C)(C)C
• InChI: InChI=1S/C21H26N2O4/c1-13-11-14(7-10-17(13)23-20(25)21(2,3)4)22-19(24)16-9-8-15(26-5)12-18(16)27-6/h7-12H,1-6H3,(H,22,24)(H,23,25)
• InChIKey: DNECCTUYUGXMOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-2,4-dimethoxybenzamide
• IUPAC传统名: N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-2,4-dimethoxybenzamide
• 别名: N-{4-[(2,2-dimethylpropanoyl)amino]-3-methylphenyl}-2,4-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.152285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.300456
• LogD (pH = 7.4): 4.3004556
• Log P: 4.300456
• 摩尔折射率: 108.1245 cm^3
• 极化性: 40.14292 Å^3
• 极化表面积: 76.66 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: 2
• Log P: 2.91
• LOG S: -4.39
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 6