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

• ChemBase编号: 654734
• 分子式: C24H25ClN2O4
• 平均质量: 440.9193
• 单一同位素质量: 440.15028497
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)CCC=C)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: C=CCCC(=O)NCc1cc(cc(c1)C(=O)OC)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H25ClN2O4/c1-3-4-5-21(28)26-15-16-12-17(22(29)31-2)14-20(13-16)27-23(30)24(10-11-24)18-6-8-19(25)9-7-18/h3,6-9,12-14H,1,4-5,10-11,15H2,2H3,(H,26,28)(H,27,30)
• InChIKey: VJLIFGZKOFOESJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.203423
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.5183926
• LogD (pH = 7.4): 4.518392
• Log P: 4.5183926
• 摩尔折射率: 121.5365 cm^3
• 极化性: 46.062805 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.1
• LOG S: -6.93
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 9