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

• ChemBase编号: 335880
• 分子式: C27H24ClFN2O4
• 平均质量: 494.9418632
• 单一同位素质量: 494.14086316
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)Cc2ccc(F)cc2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(CNC(=O)Cc2ccc(cc2)F)cc(c1)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C27H24ClFN2O4/c1-35-25(33)19-12-18(16-30-24(32)14-17-2-8-22(29)9-3-17)13-23(15-19)31-26(34)27(10-11-27)20-4-6-21(28)7-5-20/h2-9,12-13,15H,10-11,14,16H2,1H3,(H,30,32)(H,31,34)
• InChIKey: PCZRKLKITXSVFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.18356
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.209749
• LogD (pH = 7.4): 5.2097483
• Log P: 5.209749
• 摩尔折射率: 132.6018 cm^3
• 极化性: 50.05429 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.45
• LOG S: -8.15
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8