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

• ChemBase编号: 740716
• 分子式: C25H22ClN3O4
• 平均质量: 463.91288
• 单一同位素质量: 463.12988388
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)c2cnccc2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)c1cccnc1)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C25H22ClN3O4/c1-33-23(31)18-11-16(14-28-22(30)17-3-2-10-27-15-17)12-21(13-18)29-24(32)25(8-9-25)19-4-6-20(26)7-5-19/h2-7,10-13,15H,8-9,14H2,1H3,(H,28,30)(H,29,32)
• InChIKey: ZPZSSQQXDOESTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.102868
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8641284
• LogD (pH = 7.4): 3.8691442
• Log P: 3.8692093
• 摩尔折射率: 126.1771 cm^3
• 极化性: 47.433014 Å^3
• 极化表面积: 97.39 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: 5
• 质子供体: 2
• Log P: 4.12
• LOG S: -7.44
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 7