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

• ChemBase编号: 694993
• 分子式: C23H23ClN2O4
• 平均质量: 426.89272
• 单一同位素质量: 426.13463491
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)C2CC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)C1CC1)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H23ClN2O4/c1-30-21(28)16-10-14(13-25-20(27)15-2-3-15)11-19(12-16)26-22(29)23(8-9-23)17-4-6-18(24)7-5-17/h4-7,10-12,15H,2-3,8-9,13H2,1H3,(H,25,27)(H,26,29)
• InChIKey: ZNWWYAHRUYCFSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.200984
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0125036
• LogD (pH = 7.4): 4.012503
• Log P: 4.0125036
• 摩尔折射率: 115.0627 cm^3
• 极化性: 43.750813 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: 3.35
• LOG S: -6.56
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7