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

• ChemBase编号: 380363
• 分子式: C23H27FN2O5S2
• 平均质量: 494.5992832
• 单一同位素质量: 494.13454219
• SMILES: c1(S(=O)(=O)N2CCCCCCC2)c(c2c(s1)CN(C(=O)c1cc(F)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCCC1)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C23H27FN2O5S2/c1-31-22(28)20-18-10-13-25(21(27)16-8-7-9-17(24)14-16)15-19(18)32-23(20)33(29,30)26-11-5-3-2-4-6-12-26/h7-9,14H,2-6,10-13,15H2,1H3
• InChIKey: XAKMJWSVHKHBHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0535426
• LogD (pH = 7.4): 4.0535426
• Log P: 4.0535426
• 摩尔折射率: 124.4388 cm^3
• 极化性: 47.9157 Å^3
• 极化表面积: 83.99 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: 6
• 质子供体: 0
• Log P: 4.51
• LOG S: -4.41
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 3