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

• ChemBase编号: 614383
• 分子式: C21H21ClN2O4
• 平均质量: 400.85544
• 单一同位素质量: 400.11898484
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)C)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)C)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H21ClN2O4/c1-13(25)23-12-14-9-15(19(26)28-2)11-18(10-14)24-20(27)21(7-8-21)16-3-5-17(22)6-4-16/h3-6,9-11H,7-8,12H2,1-2H3,(H,23,25)(H,24,27)
• InChIKey: ZFTOLSIZVRBNAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.202179
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2327073
• LogD (pH = 7.4): 3.2327068
• Log P: 3.2327073
• 摩尔折射率: 107.6635 cm^3
• 极化性: 40.800335 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -5.61
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6