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

• ChemBase编号: 313697
• 分子式: C20H32N2O4S2
• 平均质量: 428.60908
• 单一同位素质量: 428.18034951
• SMILES: c1(S(=O)(=O)N2CCCCCC2)c(c2c(s1)CN(CC2)CC(CC)C)C(=O)OC
• Canonical SMILES: CCC(CN1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)N1CCCCCC1)C
• InChI: InChI=1S/C20H32N2O4S2/c1-4-15(2)13-21-12-9-16-17(14-21)27-20(18(16)19(23)26-3)28(24,25)22-10-7-5-6-8-11-22/h15H,4-14H2,1-3H3
• InChIKey: WSIZSCRATYMGAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azepane-1-sulfonyl)-6-(2-methylbutyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azepane-1-sulfonyl)-6-(2-methylbutyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azepanylsulfonyl)-6-(2-methylbutyl)-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): 2.7216058
• LogD (pH = 7.4): 3.9693549
• Log P: 4.0740747
• 摩尔折射率: 113.0249 cm^3
• 极化性: 44.532406 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.7
• LOG S: -2.58
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4