5-{[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamido]methyl}thiophene-2-carboxylic acid

• ChemBase编号: 752611
• 分子式: C17H15FN2O3S
• 平均质量: 346.3760032
• 单一同位素质量: 346.07874157
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCc1sc(C(=O)O)cc1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C17H15FN2O3S/c1-9-12(11-3-2-4-13(18)16(11)20-9)7-15(21)19-8-10-5-6-14(24-10)17(22)23/h2-6,20H,7-8H2,1H3,(H,19,21)(H,22,23)
• InChIKey: ZTCUQAKKFCGXCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamido]methyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamido]methyl}thiophene-2-carboxylic acid
• 别名: 5-({[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino}methyl)-2-thiophenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3359592
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.7474514
• LogD (pH = 7.4): -0.5221032
• Log P: 2.8961296
• 摩尔折射率: 89.0799 cm^3
• 极化性: 34.32434 Å^3
• 极化表面积: 82.19 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: 3
• 质子供体: 3
• Log P: 2.15
• LOG S: -3.56
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5