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

• ChemBase编号: 379156
• 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)C(C)C)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)C(C)C)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H25ClN2O4/c1-14(2)20(27)25-13-15-10-16(21(28)30-3)12-19(11-15)26-22(29)23(8-9-23)17-4-6-18(24)7-5-17/h4-7,10-12,14H,8-9,13H2,1-3H3,(H,25,27)(H,26,29)
• InChIKey: YALZMIVTVXYNRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.202469
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4762297
• LogD (pH = 7.4): 4.4762287
• Log P: 4.4762297
• 摩尔折射率: 116.8649 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.84
• LOG S: -6.67
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6