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

• ChemBase编号: 686501
• 分子式: C22H24F2N2O5S2
• 平均质量: 498.5631664
• 单一同位素质量: 498.10947032
• SMILES: c1(S(=O)(=O)N2CCCCCC2)c(c2c(s1)CN(C(=O)c1c(cc(cc1)F)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCC1)C(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C22H24F2N2O5S2/c1-31-21(28)19-16-8-11-25(20(27)15-7-6-14(23)12-17(15)24)13-18(16)32-22(19)33(29,30)26-9-4-2-3-5-10-26/h6-7,12H,2-5,8-11,13H2,1H3
• InChIKey: UVMPGNQXOBRSGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azepane-1-sulfonyl)-6-(2,4-difluorobenzoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azepane-1-sulfonyl)-6-(2,4-difluorobenzoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azepanylsulfonyl)-6-(2,4-difluorobenzoyl)-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): 3.7516758
• LogD (pH = 7.4): 3.7516758
• Log P: 3.7516758
• 摩尔折射率: 120.0542 cm^3
• 极化性: 45.868263 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: 4.12
• LOG S: -4.4
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 3