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

• ChemBase编号: 649583
• 分子式: C23H28N2O6S2
• 平均质量: 492.60822
• 单一同位素质量: 492.13887863
• SMILES: c1(S(=O)(=O)N2CCCCCC2)c(c2c(s1)CN(C(=O)c1cc(OC)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCC1)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C23H28N2O6S2/c1-30-17-9-7-8-16(14-17)21(26)24-13-10-18-19(15-24)32-23(20(18)22(27)31-2)33(28,29)25-11-5-3-4-6-12-25/h7-9,14H,3-6,10-13,15H2,1-2H3
• InChIKey: XVJHAFOEXVKDKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azepane-1-sulfonyl)-6-(3-methoxybenzoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azepane-1-sulfonyl)-6-(3-methoxybenzoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azepanylsulfonyl)-6-(3-methoxybenzoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3086007
• LogD (pH = 7.4): 3.3086007
• Log P: 3.3086007
• 摩尔折射率: 126.0846 cm^3
• 极化性: 48.889957 Å^3
• 极化表面积: 93.22 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: 7
• 质子供体: 0
• Log P: 3.96
• LOG S: -3.37
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 3