methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-[(cyclobutylformamido)methyl]benzoate

• ChemBase编号: 845461
• 分子式: C24H25ClN2O4
• 平均质量: 440.9193
• 单一同位素质量: 440.15028497
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)C2CCC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)C1CCC1)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H25ClN2O4/c1-31-22(29)17-11-15(14-26-21(28)16-3-2-4-16)12-20(13-17)27-23(30)24(9-10-24)18-5-7-19(25)8-6-18/h5-8,11-13,16H,2-4,9-10,14H2,1H3,(H,26,28)(H,27,30)
• InChIKey: LGBKSIWZVKYLAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.201965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4570723
• LogD (pH = 7.4): 4.457072
• Log P: 4.4570723
• 摩尔折射率: 119.6637 cm^3
• 极化性: 45.586376 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.91
• LOG S: -6.95
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7