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

• ChemBase编号: 655871
• 分子式: C23H25ClN2O4
• 平均质量: 428.9086
• 单一同位素质量: 428.15028497
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)CCC)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: CCCC(=O)NCc1cc(cc(c1)C(=O)OC)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H25ClN2O4/c1-3-4-20(27)25-14-15-11-16(21(28)30-2)13-19(12-15)26-22(29)23(9-10-23)17-5-7-18(24)8-6-17/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H,25,27)(H,26,29)
• InChIKey: FYEGCWQKKQYMFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.203134
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.377812
• LogD (pH = 7.4): 4.3778114
• Log P: 4.377812
• 摩尔折射率: 116.8914 cm^3
• 极化性: 44.470963 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.06
• LOG S: -6.68
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6