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

• ChemBase编号: 418466
• 分子式: C27H25ClN2O5
• 平均质量: 492.9508
• 单一同位素质量: 492.14519959
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)COc2ccccc2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(CNC(=O)COc2ccccc2)cc(c1)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C27H25ClN2O5/c1-34-25(32)19-13-18(16-29-24(31)17-35-23-5-3-2-4-6-23)14-22(15-19)30-26(33)27(11-12-27)20-7-9-21(28)10-8-20/h2-10,13-15H,11-12,16-17H2,1H3,(H,29,31)(H,30,33)
• InChIKey: JIBLKQNHVUEYOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.10657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.749611
• LogD (pH = 7.4): 4.74961
• Log P: 4.749611
• 摩尔折射率: 133.6256 cm^3
• 极化性: 51.057034 Å^3
• 极化表面积: 93.73 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: 5
• 质子供体: 2
• Log P: 4.75
• LOG S: -7.13
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 9