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

• ChemBase编号: 364029
• 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(CC(C)(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCC1)CC(C)(C)C
• InChI: InChI=1S/C20H32N2O4S2/c1-20(2,3)14-21-12-9-15-16(13-21)27-19(17(15)18(23)26-4)28(24,25)22-10-7-5-6-8-11-22/h5-14H2,1-4H3
• InChIKey: LBOZGIIMLJPWDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azepane-1-sulfonyl)-6-(2,2-dimethylpropyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azepane-1-sulfonyl)-6-(2,2-dimethylpropyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azepanylsulfonyl)-6-(2,2-dimethylpropyl)-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): 1.6525098
• LogD (pH = 7.4): 3.3997626
• Log P: 4.0075073
• 摩尔折射率: 112.822 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.77
• LOG S: -2.46
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4