methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-{[(4-methyl-1H-imidazol-2-yl)formamido]methyl}benzoate

• ChemBase编号: 836262
• 分子式: C24H23ClN4O4
• 平均质量: 466.91682
• 单一同位素质量: 466.14078292
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)c2nc(c[nH]2)C)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)c1[nH]cc(n1)C)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H23ClN4O4/c1-14-12-26-20(28-14)21(30)27-13-15-9-16(22(31)33-2)11-19(10-15)29-23(32)24(7-8-24)17-3-5-18(25)6-4-17/h3-6,9-12H,7-8,13H2,1-2H3,(H,26,28)(H,27,30)(H,29,32)
• InChIKey: ZORMFFBTEPKLLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-{[(4-methyl-1H-imidazol-2-yl)formamido]methyl}benzoate
• IUPAC传统名: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-{[(4-methyl-1H-imidazol-2-yl)formamido]methyl}benzoate
• 别名: methyl 3-({[1-(4-chlorophenyl)cyclopropyl]carbonyl}amino)-5-({[(4-methyl-1H-imidazol-2-yl)carbonyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 11.271477
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.475439
• LogD (pH = 7.4): 3.477246
• Log P: 3.4773269
• 摩尔折射率: 125.3575 cm^3
• 极化性: 46.949547 Å^3
• 极化表面积: 113.18 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: 5
• 质子供体: 3
• Log P: 4.07
• LOG S: -7.64
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 7