4-(2,3,4-trimethoxyphenyl)thiophene-2-carboxamide

• ChemBase编号: 385065
• 分子式: C14H15NO4S
• 平均质量: 293.3382
• 单一同位素质量: 293.07217897
• SMILES: c1(c2c(c(c(cc2)OC)OC)OC)cc(sc1)C(=O)N
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1csc(c1)C(=O)N
• InChI: InChI=1S/C14H15NO4S/c1-17-10-5-4-9(12(18-2)13(10)19-3)8-6-11(14(15)16)20-7-8/h4-7H,1-3H3,(H2,15,16)
• InChIKey: FRQSXJWBDRRMCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3,4-trimethoxyphenyl)thiophene-2-carboxamide
• IUPAC传统名: 4-(2,3,4-trimethoxyphenyl)thiophene-2-carboxamide
• 别名: 4-(2,3,4-trimethoxyphenyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.709443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.910979
• LogD (pH = 7.4): 1.9109793
• Log P: 1.910979
• 摩尔折射率: 76.5521 cm^3
• 极化性: 30.34934 Å^3
• 极化表面积: 70.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.37
• 极化表面积: 70.78 Å^2
• 可自由旋转的化学键: 5