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

• ChemBase编号: 591872
• 分子式: C18H22N4O5S3
• 平均质量: 470.58608
• 单一同位素质量: 470.07523282
• SMILES: c1(S(=O)(=O)NC2CCCCC2)c(c2c(s1)CN(C(=O)c1nnsc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CCCCC1)C(=O)c1csnn1
• InChI: InChI=1S/C18H22N4O5S3/c1-27-17(24)15-12-7-8-22(16(23)13-10-28-21-19-13)9-14(12)29-18(15)30(25,26)20-11-5-3-2-4-6-11/h10-11,20H,2-9H2,1H3
• InChIKey: WMYWFPQPSHJOBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(cyclohexylsulfamoyl)-6-(1,2,3-thiadiazole-4-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclohexylsulfamoyl)-6-(1,2,3-thiadiazole-4-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(cyclohexylamino)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

• Acid pKa: 7.656921
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.718849
• LogD (pH = 7.4): 2.5568023
• Log P: 2.7215195
• 摩尔折射率: 112.9219 cm^3
• 极化性: 43.488438 Å^3
• 极化表面积: 118.56 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: 8
• 质子供体: 1
• Log P: 2.11
• LOG S: -4.19
• 极化表面积: 118.56 Å^2
• 可自由旋转的化学键: 4