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

• ChemBase编号: 417322
• 分子式: C24H32N2O5S2
• 平均质量: 492.65128
• 单一同位素质量: 492.17526413
• SMILES: c1(S(=O)(=O)N2CCCCCC2)c(c2c(s1)CN(CC2)Cc1ccc(cc1)OCC)C(=O)OC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C24H32N2O5S2/c1-3-31-19-10-8-18(9-11-19)16-25-15-12-20-21(17-25)32-24(22(20)23(27)30-2)33(28,29)26-13-6-4-5-7-14-26/h8-11H,3-7,12-17H2,1-2H3
• InChIKey: LSBYQXSLBAOECR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azepane-1-sulfonyl)-6-[(4-ethoxyphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azepane-1-sulfonyl)-6-[(4-ethoxyphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azepanylsulfonyl)-6-(4-ethoxybenzyl)-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): 3.8838427
• LogD (pH = 7.4): 4.299823
• Log P: 4.308813
• 摩尔折射率: 130.5041 cm^3
• 极化性: 51.111725 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.74
• LOG S: -3.34
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4