3-(3-methylthiophen-2-yl)-5-[(pyridin-2-ylmethyl)sulfamoyl]benzoic acid

• ChemBase编号: 624918
• 分子式: C18H16N2O4S2
• 平均质量: 388.46064
• 单一同位素质量: 388.055149
• SMILES: S(=O)(=O)(c1cc(c2c(ccs2)C)cc(C(=O)O)c1)NCc1ncccc1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NCc1ccccn1)c1sccc1C
• InChI: InChI=1S/C18H16N2O4S2/c1-12-5-7-25-17(12)13-8-14(18(21)22)10-16(9-13)26(23,24)20-11-15-4-2-3-6-19-15/h2-10,20H,11H2,1H3,(H,21,22)
• InChIKey: SHPCYUCGDBVBFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylthiophen-2-yl)-5-[(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-(3-methylthiophen-2-yl)-5-[(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
• 别名: 3-(3-methyl-2-thienyl)-5-{[(pyridin-2-ylmethyl)amino]sulfonyl}benzoic acid

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 3.56
• LOG S: -3.77
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): 1.1403929
• LogD (pH = 7.4): -0.33247867
• Log P: 2.1522374
• 摩尔折射率: 99.3696 cm^3
• 极化性: 39.837215 Å^3
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.516482
• 质子受体: 5
• 质子供体: 2