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

• ChemBase编号: 528092
• 分子式: C22H28N2O5S2
• 平均质量: 464.59812
• 单一同位素质量: 464.14396401
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(CC2)Cc1ccc(cc1)OCC)C(=O)OC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C22H28N2O5S2/c1-3-29-17-8-6-16(7-9-17)14-23-13-10-18-19(15-23)30-22(20(18)21(25)28-2)31(26,27)24-11-4-5-12-24/h6-9H,3-5,10-15H2,1-2H3
• InChIKey: QIAPTVGTRQTQOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(4-ethoxyphenyl)methyl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(4-ethoxyphenyl)methyl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(4-ethoxybenzyl)-2-(1-pyrrolidinylsulfonyl)-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): 2.9947054
• LogD (pH = 7.4): 3.4106855
• Log P: 3.4196756
• 摩尔折射率: 121.3021 cm^3
• 极化性: 47.44332 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: 3.63
• LOG S: -3.29
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4