methyl 2-[butyl(methyl)sulfamoyl]-6-(1,2,3-thiadiazole-4-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 406708
• 分子式: C17H22N4O5S3
• 平均质量: 458.57538
• 单一同位素质量: 458.07523282
• SMILES: c1(S(=O)(=O)N(CCCC)C)c(c2c(s1)CN(C(=O)c1nnsc1)CC2)C(=O)OC
• Canonical SMILES: CCCCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)c1csnn1)C
• InChI: InChI=1S/C17H22N4O5S3/c1-4-5-7-20(2)29(24,25)17-14(16(23)26-3)11-6-8-21(9-13(11)28-17)15(22)12-10-27-19-18-12/h10H,4-9H2,1-3H3
• InChIKey: QNAOJZAYZYAURJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[butyl(methyl)sulfamoyl]-6-(1,2,3-thiadiazole-4-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[butyl(methyl)sulfamoyl]-6-(1,2,3-thiadiazole-4-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[butyl(methyl)amino]sulfonyl}-6-(1,2,3-thiadiazol-4-ylcarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4698238
• LogD (pH = 7.4): 2.469824
• Log P: 2.469824
• 摩尔折射率: 110.678 cm^3
• 极化性: 42.372856 Å^3
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.75
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 4