methyl 6-{[4-(diethylamino)phenyl]methyl}-2-(diethylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 705291
• 分子式: C24H35N3O4S2
• 平均质量: 493.6824
• 单一同位素质量: 493.20689862
• SMILES: c1(S(=O)(=O)N(CC)CC)c(c2c(s1)CN(CC2)Cc1ccc(N(CC)CC)cc1)C(=O)OC
• Canonical SMILES: CCN(c1ccc(cc1)CN1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)N(CC)CC)CC
• InChI: InChI=1S/C24H35N3O4S2/c1-6-26(7-2)19-12-10-18(11-13-19)16-25-15-14-20-21(17-25)32-24(22(20)23(28)31-5)33(29,30)27(8-3)9-4/h10-13H,6-9,14-17H2,1-5H3
• InChIKey: OAERXNFMHYOVIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[4-(diethylamino)phenyl]methyl}-2-(diethylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-{[4-(diethylamino)phenyl]methyl}-2-(diethylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[4-(diethylamino)benzyl]-2-[(diethylamino)sulfonyl]-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): 3.5107236
• LogD (pH = 7.4): 4.3251433
• Log P: 4.350017
• 摩尔折射率: 135.9723 cm^3
• 极化性: 52.28437 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.82
• LOG S: -3.96
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4