methyl 3-(2-methoxybenzamido)-5-{[2-(4-methoxyphenyl)acetamido]methyl}benzoate

• ChemBase编号: 396570
• 分子式: C26H26N2O6
• 平均质量: 462.49444
• 单一同位素质量: 462.17908656
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCc1cc(cc(c1)C(=O)OC)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C26H26N2O6/c1-32-21-10-8-17(9-11-21)14-24(29)27-16-18-12-19(26(31)34-3)15-20(13-18)28-25(30)22-6-4-5-7-23(22)33-2/h4-13,15H,14,16H2,1-3H3,(H,27,29)(H,28,30)
• InChIKey: GSAIQHUAMQSJIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxybenzamido)-5-{[2-(4-methoxyphenyl)acetamido]methyl}benzoate
• IUPAC传统名: methyl 3-(2-methoxybenzamido)-5-{[2-(4-methoxyphenyl)acetamido]methyl}benzoate
• 别名: methyl 3-[(2-methoxybenzoyl)amino]-5-({[(4-methoxyphenyl)acetyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 12.144015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.53222
• LogD (pH = 7.4): 3.5322125
• Log P: 3.53222
• 摩尔折射率: 129.1823 cm^3
• 极化性: 48.726067 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: 3.16
• LOG S: -5.75
• 极化表面积: 102.96 Å^2
• 可自由旋转的化学键: 7