5-{[3-(4-methyl-1,3-thiazol-5-yl)propanamido]methyl}thiophene-2-carboxylic acid

• ChemBase编号: 527379
• 分子式: C13H14N2O3S2
• 平均质量: 310.39186
• 单一同位素质量: 310.04458432
• SMILES: c1(sc(cc1)CNC(=O)CCc1c(ncs1)C)C(=O)O
• Canonical SMILES: O=C(CCc1scnc1C)NCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C13H14N2O3S2/c1-8-10(19-7-15-8)4-5-12(16)14-6-9-2-3-11(20-9)13(17)18/h2-3,7H,4-6H2,1H3,(H,14,16)(H,17,18)
• InChIKey: WHUGMIBFZJUHQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-methyl-1,3-thiazol-5-yl)propanamido]methyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[3-(4-methyl-1,3-thiazol-5-yl)propanamido]methyl}thiophene-2-carboxylic acid
• 别名: 5-({[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]amino}methyl)-2-thiophenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3995461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3156871
• LogD (pH = 7.4): -1.5933304
• Log P: 1.5813521
• 摩尔折射率: 76.9663 cm^3
• 极化性: 29.169533 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.23
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 6