methyl 3-{[3-(3,4-dimethoxyphenyl)propanamido]methyl}-5-[2-(thiophen-3-yl)acetamido]benzoate

• ChemBase编号: 339450
• 分子式: C26H28N2O6S
• 平均质量: 496.57532
• 单一同位素质量: 496.16680763
• SMILES: c1(C(=O)OC)cc(NC(=O)Cc2cscc2)cc(c1)CNC(=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)c1cc(CNC(=O)CCc2ccc(c(c2)OC)OC)cc(c1)NC(=O)Cc1ccsc1
• InChI: InChI=1S/C26H28N2O6S/c1-32-22-6-4-17(12-23(22)33-2)5-7-24(29)27-15-19-10-20(26(31)34-3)14-21(11-19)28-25(30)13-18-8-9-35-16-18/h4,6,8-12,14,16H,5,7,13,15H2,1-3H3,(H,27,29)(H,28,30)
• InChIKey: DEDVDYSGOFDXMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[3-(3,4-dimethoxyphenyl)propanamido]methyl}-5-[2-(thiophen-3-yl)acetamido]benzoate
• IUPAC传统名: methyl 3-{[3-(3,4-dimethoxyphenyl)propanamido]methyl}-5-[2-(thiophen-3-yl)acetamido]benzoate
• 别名: methyl 3-({[3-(3,4-dimethoxyphenyl)propanoyl]amino}methyl)-5-[(3-thienylacetyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 13.477984
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.737396
• LogD (pH = 7.4): 3.7373955
• Log P: 3.737396
• 摩尔折射率: 134.9405 cm^3
• 极化性: 51.11052 Å^3
• 极化表面积: 102.96 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.34
• LOG S: -6.4
• 极化表面积: 102.96 Å^2
• 可自由旋转的化学键: 9