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

• ChemBase编号: 615803
• 分子式: C19H24N4O5S3
• 平均质量: 484.61266
• 单一同位素质量: 484.09088289
• SMILES: c1(S(=O)(=O)N2CCCCCCC2)c(c2c(s1)CN(C(=O)c1nnsc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCCC1)C(=O)c1csnn1
• InChI: InChI=1S/C19H24N4O5S3/c1-28-18(25)16-13-7-10-22(17(24)14-12-29-21-20-14)11-15(13)30-19(16)31(26,27)23-8-5-3-2-4-6-9-23/h12H,2-11H2,1H3
• InChIKey: INXXSQKJTLPZQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azocane-1-sulfonyl)-6-(1,2,3-thiadiazole-4-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azocane-1-sulfonyl)-6-(1,2,3-thiadiazole-4-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azocanylsulfonyl)-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): 2.8854284
• LogD (pH = 7.4): 2.8854284
• Log P: 2.8854284
• 摩尔折射率: 118.1484 cm^3
• 极化性: 45.30752 Å^3
• 极化表面积: 109.77 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: 8
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.83
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 3