methyl 6-[(2,3-difluorophenyl)methyl]-2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 496856
• 分子式: C22H26F2N2O4S2
• 平均质量: 484.5796464
• 单一同位素质量: 484.13020576
• SMILES: c1(S(=O)(=O)N(CC(=C)C)CC)c(c2c(s1)CN(Cc1c(c(F)ccc1)F)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cccc(c1F)F)CC(=C)C
• InChI: InChI=1S/C22H26F2N2O4S2/c1-5-26(11-14(2)3)32(28,29)22-19(21(27)30-4)16-9-10-25(13-18(16)31-22)12-15-7-6-8-17(23)20(15)24/h6-8H,2,5,9-13H2,1,3-4H3
• InChIKey: BGNLVBMOZONUGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(2,3-difluorophenyl)methyl]-2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(2,3-difluorophenyl)methyl]-2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2,3-difluorobenzyl)-2-{[ethyl(2-methyl-2-propen-1-yl)amino]sulfonyl}-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): 4.332056
• LogD (pH = 7.4): 4.4301586
• Log P: 4.4315643
• 摩尔折射率: 121.1754 cm^3
• 极化性: 46.663567 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: 4.46
• LOG S: -3.38
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6