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

• ChemBase编号: 634401
• 分子式: C22H23ClN2O5
• 平均质量: 430.88142
• 单一同位素质量: 430.12954953
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)COC)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COCC(=O)NCc1cc(cc(c1)C(=O)OC)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H23ClN2O5/c1-29-13-19(26)24-12-14-9-15(20(27)30-2)11-18(10-14)25-21(28)22(7-8-22)16-3-5-17(23)6-4-16/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,24,26)(H,25,28)
• InChIKey: JPDITAFRLFHXCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.108433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.058586
• LogD (pH = 7.4): 3.058585
• Log P: 3.058586
• 摩尔折射率: 114.1169 cm^3
• 极化性: 43.356632 Å^3
• 极化表面积: 93.73 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: 5
• 质子供体: 2
• Log P: 2.89
• LOG S: -5.46
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 7