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

• ChemBase编号: 833734
• 分子式: C17H19NO5S2
• 平均质量: 381.46646
• 单一同位素质量: 381.07046471
• SMILES: S(=O)(=O)(c1cc(c2c(ccs2)C)cc(C(=O)O)c1)NCC1OCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NCC1CCCO1)c1sccc1C
• InChI: InChI=1S/C17H19NO5S2/c1-11-4-6-24-16(11)12-7-13(17(19)20)9-15(8-12)25(21,22)18-10-14-3-2-5-23-14/h4,6-9,14,18H,2-3,5,10H2,1H3,(H,19,20)
• InChIKey: NSDRWBURZQRKMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.642053
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9621366
• LogD (pH = 7.4): -0.5118061
• Log P: 2.8169193
• 摩尔折射率: 95.6908 cm^3
• 极化性: 38.501793 Å^3
• 极化表面积: 92.7 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: 5
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.78
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 5