methyl 2-[benzyl(methyl)sulfamoyl]-6-(3-methylbutyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 421204
• 分子式: C22H30N2O4S2
• 平均质量: 450.6146
• 单一同位素质量: 450.16469945
• SMILES: c1(S(=O)(=O)N(Cc2ccccc2)C)c(c2c(s1)CN(CC2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N(Cc1ccccc1)C)CCC(C)C
• InChI: InChI=1S/C22H30N2O4S2/c1-16(2)10-12-24-13-11-18-19(15-24)29-22(20(18)21(25)28-4)30(26,27)23(3)14-17-8-6-5-7-9-17/h5-9,16H,10-15H2,1-4H3
• InChIKey: MEURPXMNYMNRQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[benzyl(methyl)sulfamoyl]-6-(3-methylbutyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[benzyl(methyl)sulfamoyl]-6-(3-methylbutyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[benzyl(methyl)amino]sulfonyl}-6-(3-methylbutyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1357484
• LogD (pH = 7.4): 4.334281
• Log P: 4.4256597
• 摩尔折射率: 120.9715 cm^3
• 极化性: 47.46138 Å^3
• 极化表面积: 66.92 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: 6
• 质子供体: 0
• Log P: 4.92
• LOG S: -3.43
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6