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

• ChemBase编号: 365174
• 分子式: C27H28N2O6
• 平均质量: 476.52102
• 单一同位素质量: 476.19473663
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)NCc1cc(cc(c1)C(=O)OC)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C27H28N2O6/c1-33-22-8-6-7-18(15-22)11-12-25(30)28-17-19-13-20(27(32)35-3)16-21(14-19)29-26(31)23-9-4-5-10-24(23)34-2/h4-10,13-16H,11-12,17H2,1-3H3,(H,28,30)(H,29,31)
• InChIKey: IQXDUNFBVOGXCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.144337
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9767885
• LogD (pH = 7.4): 3.9767811
• Log P: 3.9767885
• 摩尔折射率: 133.7833 cm^3
• 极化性: 50.56556 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: 3.95
• LOG S: -6.06
• 极化表面积: 102.96 Å^2
• 可自由旋转的化学键: 8