methyl 3-{[2-(2,5-dimethoxyphenyl)acetamido]methyl}-5-(2-phenylacetamido)benzoate

• ChemBase编号: 330081
• 分子式: C27H28N2O6
• 平均质量: 476.52102
• 单一同位素质量: 476.19473663
• SMILES: c1(C(=O)OC)cc(NC(=O)Cc2ccccc2)cc(c1)CNC(=O)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CC(=O)NCc1cc(NC(=O)Cc2ccccc2)cc(c1)C(=O)OC)OC
• InChI: InChI=1S/C27H28N2O6/c1-33-23-9-10-24(34-2)20(15-23)16-25(30)28-17-19-11-21(27(32)35-3)14-22(12-19)29-26(31)13-18-7-5-4-6-8-18/h4-12,14-15H,13,16-17H2,1-3H3,(H,28,30)(H,29,31)
• InChIKey: QOVABLJBWNOLHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[2-(2,5-dimethoxyphenyl)acetamido]methyl}-5-(2-phenylacetamido)benzoate
• IUPAC传统名: methyl 3-{[2-(2,5-dimethoxyphenyl)acetamido]methyl}-5-(2-phenylacetamido)benzoate
• 别名: methyl 3-({[(2,5-dimethoxyphenyl)acetyl]amino}methyl)-5-[(phenylacetyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 13.476345
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5123854
• LogD (pH = 7.4): 3.512385
• Log P: 3.5123854
• 摩尔折射率: 133.2337 cm^3
• 极化性: 50.58428 Å^3
• 极化表面积: 102.96 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.26
• LOG S: -6.22
• 极化表面积: 102.96 Å^2
• 可自由旋转的化学键: 8