methyl 2-(tert-butylsulfamoyl)-6-[(3-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 635333
• 分子式: C20H25ClN2O4S2
• 平均质量: 457.0065
• 单一同位素质量: 456.09442697
• SMILES: c1(S(=O)(=O)NC(C)(C)C)c(c2c(s1)CN(Cc1cc(Cl)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC(C)(C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H25ClN2O4S2/c1-20(2,3)22-29(25,26)19-17(18(24)27-4)15-8-9-23(12-16(15)28-19)11-13-6-5-7-14(21)10-13/h5-7,10,22H,8-9,11-12H2,1-4H3
• InChIKey: ZFCJDDUUCSCYJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(tert-butylsulfamoyl)-6-[(3-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(tert-butylsulfamoyl)-6-[(3-chlorophenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(tert-butylamino)sulfonyl]-6-(3-chlorobenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6968784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9753685
• LogD (pH = 7.4): 4.0902085
• Log P: 4.2490697
• 摩尔折射率: 116.263 cm^3
• 极化性: 45.695763 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.63
• LOG S: -3.88
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5