N-[(3,4-dimethoxyphenyl)methyl]-N,5-dimethyl-2-(2-methylpropanamido)benzamide

• ChemBase编号: 513819
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c1(C(=O)N(Cc2cc(c(cc2)OC)OC)C)c(NC(=O)C(C)C)ccc(c1)C
• Canonical SMILES: COc1ccc(cc1OC)CN(C(=O)c1cc(C)ccc1NC(=O)C(C)C)C
• InChI: InChI=1S/C22H28N2O4/c1-14(2)21(25)23-18-9-7-15(3)11-17(18)22(26)24(4)13-16-8-10-19(27-5)20(12-16)28-6/h7-12,14H,13H2,1-6H3,(H,23,25)
• InChIKey: WCGKHVGSKLLFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-N,5-dimethyl-2-(2-methylpropanamido)benzamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N,5-dimethyl-2-(2-methylpropanamido)benzamide
• 别名: N-(3,4-dimethoxybenzyl)-2-(isobutyrylamino)-N,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 12.728516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3250227
• LogD (pH = 7.4): 4.325021
• Log P: 4.3250227
• 摩尔折射率: 111.5744 cm^3
• 极化性: 41.799973 Å^3
• 极化表面积: 67.87 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: 3.28
• LOG S: -4.8
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7