2-[cycloheptyl(ethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 361759
• 分子式: C17H26N2O4S2
• 平均质量: 386.52934
• 单一同位素质量: 386.13339932
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N(C1CCCCCC1)CC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C1CCCCCC1
• InChI: InChI=1S/C17H26N2O4S2/c1-2-19(12-7-5-3-4-6-8-12)25(22,23)17-15(16(20)21)13-9-10-18-11-14(13)24-17/h12,18H,2-11H2,1H3,(H,20,21)
• InChIKey: KUIXFYMGVGWGOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[cycloheptyl(ethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[cycloheptyl(ethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[cycloheptyl(ethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8389204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49105254
• LogD (pH = 7.4): 0.40237617
• Log P: 0.4902441
• 摩尔折射率: 98.2367 cm^3
• 极化性: 38.791737 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 2.9
• LOG S: -4.5
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4