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

• ChemBase编号: 649159
• 分子式: C22H28N2O4S2
• 平均质量: 448.59872
• 单一同位素质量: 448.14904939
• SMILES: c1(S(=O)(=O)N2CCCCCC2)c(c2c(s1)CN(CC2)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCC1)Cc1ccccc1
• InChI: InChI=1S/C22H28N2O4S2/c1-28-21(25)20-18-11-14-23(15-17-9-5-4-6-10-17)16-19(18)29-22(20)30(26,27)24-12-7-2-3-8-13-24/h4-6,9-10H,2-3,7-8,11-16H2,1H3
• InChIKey: LZLRBENAOYDTCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azepane-1-sulfonyl)-6-benzyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azepane-1-sulfonyl)-6-benzyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azepanylsulfonyl)-6-benzyl-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): 3.5397224
• LogD (pH = 7.4): 4.0950685
• Log P: 4.1096764
• 摩尔折射率: 119.2923 cm^3
• 极化性: 46.740566 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: 4.3
• LOG S: -2.9
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4