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

• ChemBase编号: 687220
• 分子式: C20H30N2O5S2
• 平均质量: 442.5926
• 单一同位素质量: 442.15961407
• SMILES: c1(S(=O)(=O)N2CCCCCC2)c(c2c(s1)CN(C(=O)C(CC)C)CC2)C(=O)OC
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)N1CCCCCC1)C
• InChI: InChI=1S/C20H30N2O5S2/c1-4-14(2)18(23)21-12-9-15-16(13-21)28-20(17(15)19(24)27-3)29(25,26)22-10-7-5-6-8-11-22/h14H,4-13H2,1-3H3
• InChIKey: USTZARUZZPGHLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azepane-1-sulfonyl)-6-(2-methylbutanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azepane-1-sulfonyl)-6-(2-methylbutanoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azepanylsulfonyl)-6-(2-methylbutanoyl)-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): 3.300188
• LogD (pH = 7.4): 3.3001883
• Log P: 3.3001883
• 摩尔折射率: 112.7533 cm^3
• 极化性: 44.353016 Å^3
• 极化表面积: 83.99 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: 6
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.57
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 3