methyl 2-(diethylsulfamoyl)-6-[(4-methoxy-3-methylphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 741658
• 分子式: C22H30N2O5S2
• 平均质量: 466.614
• 单一同位素质量: 466.15961407
• SMILES: c1(S(=O)(=O)N(CC)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
• InChI: InChI=1S/C22H30N2O5S2/c1-6-24(7-2)31(26,27)22-20(21(25)29-5)17-10-11-23(14-19(17)30-22)13-16-8-9-18(28-4)15(3)12-16/h8-9,12H,6-7,10-11,13-14H2,1-5H3
• InChIKey: ADESURMEBSZYCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(diethylsulfamoyl)-6-[(4-methoxy-3-methylphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(diethylsulfamoyl)-6-[(4-methoxy-3-methylphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(diethylamino)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): 3.3505197
• LogD (pH = 7.4): 3.8710825
• Log P: 3.8841074
• 摩尔折射率: 123.5509 cm^3
• 极化性: 48.087543 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.02
• LOG S: -2.84
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4