5-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)carbamoyl]thiophene-2-carboxylic acid

• ChemBase编号: 757005
• 分子式: C14H11N3O3S2
• 平均质量: 333.38544
• 单一同位素质量: 333.02418323
• SMILES: c1(sc(cc1)C(=O)O)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: O=C(c1ccc(s1)C(=O)O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C14H11N3O3S2/c1-17(13(18)11-4-5-12(21-11)14(19)20)7-8-2-3-9-10(6-8)16-22-15-9/h2-6H,7H2,1H3,(H,19,20)
• InChIKey: ULHGXRLIDJYWQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)carbamoyl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)carbamoyl]thiophene-2-carboxylic acid
• 别名: 5-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]carbonyl}thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.293088
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6528085
• LogD (pH = 7.4): -0.5853165
• Log P: 2.8422441
• 摩尔折射率: 83.955 cm^3
• 极化性: 32.002644 Å^3
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.54
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4