methyl 2-(diethylsulfamoyl)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 676371
• 分子式: C23H30N2O5S2
• 平均质量: 478.6247
• 单一同位素质量: 478.15961407
• SMILES: c1(S(=O)(=O)N(CC)CC)c(c2c(s1)CN(CC2)C/C=C/c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C/C=C/c1ccc(cc1)OC)CC
• InChI: InChI=1S/C23H30N2O5S2/c1-5-25(6-2)32(27,28)23-21(22(26)30-4)19-13-15-24(16-20(19)31-23)14-7-8-17-9-11-18(29-3)12-10-17/h7-12H,5-6,13-16H2,1-4H3/b8-7+
• InChIKey: UWFKFAONNAXELM-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(diethylsulfamoyl)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(diethylsulfamoyl)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(diethylamino)sulfonyl]-6-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-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): 3.508923
• LogD (pH = 7.4): 3.969995
• Log P: 3.9806018
• 摩尔折射率: 128.8283 cm^3
• 极化性: 49.82411 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.51
• LOG S: -3.32
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5