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

• ChemBase编号: 335687
• 分子式: C26H26N2O6
• 平均质量: 462.49444
• 单一同位素质量: 462.17908656
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)NCc1cc(C(=O)OC)cc(NC(=O)Cc2ccccc2)c1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCc1cc(NC(=O)Cc2ccccc2)cc(c1)C(=O)OC
• InChI: InChI=1S/C26H26N2O6/c1-32-22-13-19(14-23(15-22)33-2)25(30)27-16-18-9-20(26(31)34-3)12-21(10-18)28-24(29)11-17-7-5-4-6-8-17/h4-10,12-15H,11,16H2,1-3H3,(H,27,30)(H,28,29)
• InChIKey: PWLGKARIVALHLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.406336
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.53222
• LogD (pH = 7.4): 3.5322194
• Log P: 3.53222
• 摩尔折射率: 129.1823 cm^3
• 极化性: 48.53493 Å^3
• 极化表面积: 102.96 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: 6
• 质子供体: 2
• Log P: 4.04
• LOG S: -6.74
• 极化表面积: 102.96 Å^2
• 可自由旋转的化学键: 7