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

• ChemBase编号: 795003
• 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)c2ncccc2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)c1ccccn1)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C25H22ClN3O4/c1-33-23(31)17-12-16(15-28-22(30)21-4-2-3-11-27-21)13-20(14-17)29-24(32)25(9-10-25)18-5-7-19(26)8-6-18/h2-8,11-14H,9-10,15H2,1H3,(H,28,30)(H,29,32)
• InChIKey: JZOOHGHZSJLUMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 13.18754
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2550426
• LogD (pH = 7.4): 4.255059
• Log P: 4.2550597
• 摩尔折射率: 125.8051 cm^3
• 极化性: 47.43784 Å^3

Provided by Chembridge

• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 4.47
• LOG S: -7.7