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

• ChemBase编号: 720477
• 分子式: C22H29FN2O5S2
• 平均质量: 484.6044632
• 单一同位素质量: 484.15019226
• SMILES: c1(S(=O)(=O)N(CCCC)C)c(c2c(s1)CN(Cc1cc(c(cc1)F)OC)CC2)C(=O)OC
• Canonical SMILES: CCCCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc(c(c1)OC)F)C
• InChI: InChI=1S/C22H29FN2O5S2/c1-5-6-10-24(2)32(27,28)22-20(21(26)30-4)16-9-11-25(14-19(16)31-22)13-15-7-8-17(23)18(12-15)29-3/h7-8,12H,5-6,9-11,13-14H2,1-4H3
• InChIKey: WNIGLAGICYXCNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8830063
• LogD (pH = 7.4): 4.1196404
• Log P: 4.123671
• 摩尔折射率: 123.1025 cm^3
• 极化性: 47.887978 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.13
• LOG S: -3.09
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5