methyl 3-(2-chlorobenzamido)-5-[(2,2-dimethylpropanamido)methyl]benzoate

• ChemBase编号: 426787
• 分子式: C21H23ClN2O4
• 平均质量: 402.87132
• 单一同位素质量: 402.13463491
• SMILES: C(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)C(C)(C)C
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)C(C)(C)C)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C21H23ClN2O4/c1-21(2,3)20(27)23-12-13-9-14(19(26)28-4)11-15(10-13)24-18(25)16-7-5-6-8-17(16)22/h5-11H,12H2,1-4H3,(H,23,27)(H,24,25)
• InChIKey: HQUZTRAWXDENFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chlorobenzamido)-5-[(2,2-dimethylpropanamido)methyl]benzoate
• IUPAC传统名: methyl 3-(2-chlorobenzamido)-5-[(2,2-dimethylpropanamido)methyl]benzoate
• 别名: methyl 3-[(2-chlorobenzoyl)amino]-5-{[(2,2-dimethylpropanoyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 12.06094
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4168034
• LogD (pH = 7.4): 4.416795
• Log P: 4.416804
• 摩尔折射率: 110.0412 cm^3
• 极化性: 41.51815 Å^3
• 极化表面积: 84.5 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: 2
• Log P: 3.07
• LOG S: -5.59
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6