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

• ChemBase编号: 422724
• 分子式: C26H26N2O5
• 平均质量: 446.49504
• 单一同位素质量: 446.18417194
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)Cc1c(C)cccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)Cc2ccccc2C)cc(c1)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C26H26N2O5/c1-17-8-4-5-9-19(17)15-24(29)27-16-18-12-20(26(31)33-3)14-21(13-18)28-25(30)22-10-6-7-11-23(22)32-2/h4-14H,15-16H2,1-3H3,(H,27,29)(H,28,30)
• InChIKey: SHUJKCJVDYINQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.144381
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2033124
• LogD (pH = 7.4): 4.2033052
• Log P: 4.2033124
• 摩尔折射率: 127.7603 cm^3
• 极化性: 47.962265 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: 3.69
• LOG S: -6.28
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 7