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

• ChemBase编号: 390798
• 分子式: C20H25N3O5S3
• 平均质量: 483.6246
• 单一同位素质量: 483.09563392
• SMILES: c1(S(=O)(=O)N2CCCCCCC2)c(c2c(s1)CN(C(=O)c1scnc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCCC1)C(=O)c1cncs1
• InChI: InChI=1S/C20H25N3O5S3/c1-28-19(25)17-14-7-10-22(18(24)15-11-21-13-29-15)12-16(14)30-20(17)31(26,27)23-8-5-3-2-4-6-9-23/h11,13H,2-10,12H2,1H3
• InChIKey: QMHKAYCBJLZGNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azocane-1-sulfonyl)-6-(1,3-thiazole-5-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azocane-1-sulfonyl)-6-(1,3-thiazole-5-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azocanylsulfonyl)-6-(1,3-thiazol-5-ylcarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7020683
• LogD (pH = 7.4): 2.7020726
• Log P: 2.7020726
• 摩尔折射率: 119.2149 cm^3
• 极化性: 46.100536 Å^3
• 极化表面积: 96.88 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: 7
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.14
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 3