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

• ChemBase编号: 360800
• 分子式: C20H23FN2O5S2
• 平均质量: 454.5354232
• 单一同位素质量: 454.10324207
• SMILES: c1(S(=O)(=O)NC(CC)C)c(c2c(s1)CN(C(=O)c1ccc(cc1)F)CC2)C(=O)OC
• Canonical SMILES: CCC(NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H23FN2O5S2/c1-4-12(2)22-30(26,27)20-17(19(25)28-3)15-9-10-23(11-16(15)29-20)18(24)13-5-7-14(21)8-6-13/h5-8,12,22H,4,9-11H2,1-3H3
• InChIKey: LMQUIHIJEHMGAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(butan-2-yl)sulfamoyl]-6-(4-fluorobenzoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(4-fluorobenzoyl)-2-[(sec-butyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(sec-butylamino)sulfonyl]-6-(4-fluorobenzoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6578135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.383603
• LogD (pH = 7.4): 3.221816
• Log P: 3.3862684
• 摩尔折射率: 111.8895 cm^3
• 极化性: 43.14956 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.81
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4