2-[(oxolan-2-ylmethyl)(propyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 512731
• 分子式: C16H24N2O5S2
• 平均质量: 388.50216
• 单一同位素质量: 388.11266388
• SMILES: c1(S(=O)(=O)N(CC2OCCC2)CCC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CCCN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)CC1CCCO1
• InChI: InChI=1S/C16H24N2O5S2/c1-2-7-18(10-11-4-3-8-23-11)25(21,22)16-14(15(19)20)12-5-6-17-9-13(12)24-16/h11,17H,2-10H2,1H3,(H,19,20)
• InChIKey: QJALLGWMWPNTFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.83

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 2.838949
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8116755
• LogD (pH = 7.4): -0.90032375
• Log P: -0.8124844
• 摩尔折射率: 95.4002 cm^3
• 极化性: 37.702477 Å^3
• 极化表面积: 95.94 Å^2