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

• ChemBase编号: 400361
• 分子式: C23H22N2O5S
• 平均质量: 438.49618
• 单一同位素质量: 438.12494281
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)Cc1cscc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)Cc2ccsc2)cc(c1)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C23H22N2O5S/c1-29-20-6-4-3-5-19(20)22(27)25-18-10-16(9-17(12-18)23(28)30-2)13-24-21(26)11-15-7-8-31-14-15/h3-10,12,14H,11,13H2,1-2H3,(H,24,26)(H,25,27)
• InChIKey: VXLXSTSRBIHTDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.143816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.470333
• LogD (pH = 7.4): 3.4703257
• Log P: 3.470333
• 摩尔折射率: 119.8249 cm^3
• 极化性: 44.880695 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: 2.89
• LOG S: -5.81
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 7