methyl 3-(2-methoxyacetamido)-5-{[(4-methylphenyl)formamido]methyl}benzoate

• ChemBase编号: 721387
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1(C(=O)OC)cc(NC(=O)COC)cc(c1)CNC(=O)c1ccc(cc1)C
• Canonical SMILES: COCC(=O)Nc1cc(CNC(=O)c2ccc(cc2)C)cc(c1)C(=O)OC
• InChI: InChI=1S/C20H22N2O5/c1-13-4-6-15(7-5-13)19(24)21-11-14-8-16(20(25)27-3)10-17(9-14)22-18(23)12-26-2/h4-10H,11-12H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: KERSIVQYIOWBTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxyacetamido)-5-{[(4-methylphenyl)formamido]methyl}benzoate
• IUPAC传统名: methyl 3-(2-methoxyacetamido)-5-{[(4-methylphenyl)formamido]methyl}benzoate
• 别名: methyl 3-[(methoxyacetyl)amino]-5-{[(4-methylbenzoyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 12.59177
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3525224
• LogD (pH = 7.4): 2.3525198
• Log P: 2.3525224
• 摩尔折射率: 103.0286 cm^3
• 极化性: 38.2193 Å^3
• 极化表面积: 93.73 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: 2.44
• LOG S: -5.18
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 6