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

• ChemBase编号: 332788
• 分子式: C23H22N2O5S
• 平均质量: 438.49618
• 单一同位素质量: 438.12494281
• SMILES: C(=O)(NCc1cc(C(=O)OC)cc(NC(=O)Cc2cscc2)c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)NCc1cc(NC(=O)Cc2ccsc2)cc(c1)C(=O)OC
• InChI: InChI=1S/C23H22N2O5S/c1-29-20-5-3-4-17(12-20)22(27)24-13-16-8-18(23(28)30-2)11-19(9-16)25-21(26)10-15-6-7-31-14-15/h3-9,11-12,14H,10,13H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: MMEKAYCGOSVXKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.454844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.470333
• LogD (pH = 7.4): 3.4703329
• Log P: 3.470333
• 摩尔折射率: 119.8249 cm^3
• 极化性: 44.69087 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: 3.67
• LOG S: -6.44
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 7