methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-[(2,2-dimethylpropanamido)methyl]benzoate

• ChemBase编号: 659026
• 分子式: C24H27ClN2O4
• 平均质量: 442.93518
• 单一同位素质量: 442.16593503
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)C(C)(C)C)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)C(C)(C)C)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H27ClN2O4/c1-23(2,3)21(29)26-14-15-11-16(20(28)31-4)13-19(12-15)27-22(30)24(9-10-24)17-5-7-18(25)8-6-17/h5-8,11-13H,9-10,14H2,1-4H3,(H,26,29)(H,27,30)
• InChIKey: PLGBXAVCHGKXFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-[(2,2-dimethylpropanamido)methyl]benzoate
• IUPAC传统名: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-[(2,2-dimethylpropanamido)methyl]benzoate
• 别名: methyl 3-({[1-(4-chlorophenyl)cyclopropyl]carbonyl}amino)-5-{[(2,2-dimethylpropanoyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 13.202518
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.0322437
• LogD (pH = 7.4): 5.0322433
• Log P: 5.0322437
• 摩尔折射率: 121.3659 cm^3
• 极化性: 46.30748 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.23
• LOG S: -6.98
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7