methyl 6-[(4-methoxy-2,3-dimethylphenyl)methyl]-2-[(propan-2-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 565411
• 分子式: C22H30N2O5S2
• 平均质量: 466.614
• 单一同位素质量: 466.15961407
• SMILES: c1(S(=O)(=O)NC(C)C)c(c2c(s1)CN(Cc1c(c(c(cc1)OC)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC(C)C)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C22H30N2O5S2/c1-13(2)23-31(26,27)22-20(21(25)29-6)17-9-10-24(12-19(17)30-22)11-16-7-8-18(28-5)15(4)14(16)3/h7-8,13,23H,9-12H2,1-6H3
• InChIKey: JTWQVZVNGHYJTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(4-methoxy-2,3-dimethylphenyl)methyl]-2-[(propan-2-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(isopropylsulfamoyl)-6-[(4-methoxy-2,3-dimethylphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(isopropylamino)sulfonyl]-6-(4-methoxy-2,3-dimethylbenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.7175207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.492588
• LogD (pH = 7.4): 4.057559
• Log P: 4.106208
• 摩尔折射率: 123.3656 cm^3
• 极化性: 48.012947 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.34
• LOG S: -3.8
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4