5-{[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]methyl}thiophene-2-carboxylic acid

• ChemBase编号: 557549
• 分子式: C17H16N2O4S
• 平均质量: 344.38494
• 单一同位素质量: 344.083078
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCc1sc(C(=O)O)cc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C17H16N2O4S/c1-19-13-5-3-11(23-2)7-10(13)8-14(19)16(20)18-9-12-4-6-15(24-12)17(21)22/h3-8H,9H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: VKRJNWTYYHJLGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]methyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[(5-methoxy-1-methylindol-2-yl)formamido]methyl}thiophene-2-carboxylic acid
• 别名: 5-({[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]amino}methyl)-2-thiophenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3359642
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.41102782
• LogD (pH = 7.4): -0.8585261
• Log P: 2.559707
• 摩尔折射率: 90.8998 cm^3
• 极化性: 35.106853 Å^3
• 极化表面积: 80.56 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: 2
• Log P: 2.17
• LOG S: -3.56
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5