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

• ChemBase编号: 356007
• 分子式: C19H30N2O4S2
• 平均质量: 414.5825
• 单一同位素质量: 414.16469945
• SMILES: c1(S(=O)(=O)N2CCCCCC2)c(c2c(s1)CN(CC2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCC1)CC(C)C
• InChI: InChI=1S/C19H30N2O4S2/c1-14(2)12-20-11-8-15-16(13-20)26-19(17(15)18(22)25-3)27(23,24)21-9-6-4-5-7-10-21/h14H,4-13H2,1-3H3
• InChIKey: JKWOBSOJUKMGQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azepane-1-sulfonyl)-6-(2-methylpropyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azepane-1-sulfonyl)-6-(2-methylpropyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azepanylsulfonyl)-6-isobutyl-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): 2.4937139
• LogD (pH = 7.4): 3.5649931
• Log P: 3.6295063
• 摩尔折射率: 108.4239 cm^3
• 极化性: 42.698944 Å^3
• 极化表面积: 66.92 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: 4.37
• LOG S: -2.26
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3