methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-{[2-(thiophen-3-yl)acetamido]methyl}benzoate

• ChemBase编号: 484081
• 分子式: C25H23ClN2O4S
• 平均质量: 482.97912
• 单一同位素质量: 482.10670591
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)Cc2cscc2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)Cc1ccsc1)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C25H23ClN2O4S/c1-32-23(30)18-10-17(14-27-22(29)12-16-6-9-33-15-16)11-21(13-18)28-24(31)25(7-8-25)19-2-4-20(26)5-3-19/h2-6,9-11,13,15H,7-8,12,14H2,1H3,(H,27,29)(H,28,31)
• InChIKey: KDVZURVIHZCPBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.199831
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.8474894
• LogD (pH = 7.4): 4.8474884
• Log P: 4.8474894
• 摩尔折射率: 129.4912 cm^3
• 极化性: 49.04739 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: 3.95
• LOG S: -7.71
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8