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

• ChemBase编号: 696209
• 分子式: C19H28N2O5S2
• 平均质量: 428.56602
• 单一同位素质量: 428.14396401
• SMILES: c1(S(=O)(=O)N2CCCCCC2)c(c2c(s1)CN(C(=O)CCC)CC2)C(=O)OC
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C19H28N2O5S2/c1-3-8-16(22)20-12-9-14-15(13-20)27-19(17(14)18(23)26-2)28(24,25)21-10-6-4-5-7-11-21/h3-13H2,1-2H3
• InChIKey: OFPUXTPSUUUDAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azepane-1-sulfonyl)-6-butanoyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azepane-1-sulfonyl)-6-butanoyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azepanylsulfonyl)-6-butyryl-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): 2.757202
• LogD (pH = 7.4): 2.757202
• Log P: 2.757202
• 摩尔折射率: 108.1788 cm^3
• 极化性: 42.524254 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: 2.36
• LOG S: -2.56
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 2