methyl 2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-6-[(4-methoxy-3-methylphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 634147
• 分子式: C24H32N2O5S2
• 平均质量: 492.65128
• 单一同位素质量: 492.17526413
• SMILES: c1(S(=O)(=O)N(CC(=C)C)CC)c(c2c(s1)CN(Cc1cc(c(cc1)OC)C)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc(c(c1)C)OC)CC(=C)C
• InChI: InChI=1S/C24H32N2O5S2/c1-7-26(13-16(2)3)33(28,29)24-22(23(27)31-6)19-10-11-25(15-21(19)32-24)14-18-8-9-20(30-5)17(4)12-18/h8-9,12H,2,7,10-11,13-15H2,1,3-6H3
• InChIKey: UDURFQFPEIMQOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-6-[(4-methoxy-3-methylphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-6-[(4-methoxy-3-methylphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[ethyl(2-methyl-2-propen-1-yl)amino]sulfonyl}-6-(4-methoxy-3-methylbenzyl)-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): 3.9688969
• LogD (pH = 7.4): 4.4889097
• Log P: 4.5019107
• 摩尔折射率: 132.247 cm^3
• 极化性: 51.511993 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: 4.66
• LOG S: -3.36
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6