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

• ChemBase编号: 535995
• 分子式: C21H26F2N2O4S2
• 平均质量: 472.5689464
• 单一同位素质量: 472.13020576
• SMILES: c1(S(=O)(=O)N(CCCC)C)c(c2c(s1)CN(Cc1c(F)cccc1F)CC2)C(=O)OC
• Canonical SMILES: CCCCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C21H26F2N2O4S2/c1-4-5-10-24(2)31(27,28)21-19(20(26)29-3)14-9-11-25(13-18(14)30-21)12-15-16(22)7-6-8-17(15)23/h6-8H,4-5,9-13H2,1-3H3
• InChIKey: MEIZWLBESHNJTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[butyl(methyl)sulfamoyl]-6-[(2,6-difluorophenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[butyl(methyl)sulfamoyl]-6-[(2,6-difluorophenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[butyl(methyl)amino]sulfonyl}-6-(2,6-difluorobenzyl)-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): 4.351899
• LogD (pH = 7.4): 4.4230576
• Log P: 4.424044
• 摩尔折射率: 116.8557 cm^3
• 极化性: 45.091007 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: 4.42
• LOG S: -3.33
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5