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

• ChemBase编号: 392934
• 分子式: C26H26N2O7
• 平均质量: 478.49384
• 单一同位素质量: 478.17400118
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCC(=O)NCc1cc(cc(c1)C(=O)OC)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C26H26N2O7/c1-32-20-8-10-21(11-9-20)35-16-24(29)27-15-17-12-18(26(31)34-3)14-19(13-17)28-25(30)22-6-4-5-7-23(22)33-2/h4-14H,15-16H2,1-3H3,(H,27,29)(H,28,30)
• InChIKey: YYYSKFBQLRQRCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.125009
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2147837
• LogD (pH = 7.4): 3.2147758
• Log P: 3.2147837
• 摩尔折射率: 130.4225 cm^3
• 极化性: 49.42451 Å^3
• 极化表面积: 112.19 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: 7
• 质子供体: 2
• Log P: 3.78
• LOG S: -5.1
• 极化表面积: 112.19 Å^2
• 可自由旋转的化学键: 8