5-{[2-(2,3-dihydro-1H-inden-1-yl)acetamido]methyl}thiophene-2-carboxylic acid

• ChemBase编号: 478153
• 分子式: C17H17NO3S
• 平均质量: 315.38678
• 单一同位素质量: 315.09291441
• SMILES: c1(sc(cc1)CNC(=O)CC1c2c(CC1)cccc2)C(=O)O
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C17H17NO3S/c19-16(18-10-13-7-8-15(22-13)17(20)21)9-12-6-5-11-3-1-2-4-14(11)12/h1-4,7-8,12H,5-6,9-10H2,(H,18,19)(H,20,21)
• InChIKey: DGMBWVQJQLHLAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(2,3-dihydro-1H-inden-1-yl)acetamido]methyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[2-(2,3-dihydro-1H-inden-1-yl)acetamido]methyl}thiophene-2-carboxylic acid
• 别名: 5-{[(2,3-dihydro-1H-inden-1-ylacetyl)amino]methyl}-2-thiophenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3359654
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0877094
• LogD (pH = 7.4): -0.18184517
• Log P: 3.2363877
• 摩尔折射率: 85.0159 cm^3
• 极化性: 32.393787 Å^3
• 极化表面积: 66.4 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: 2
• Log P: 2.79
• LOG S: -3.88
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5