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

• ChemBase编号: 665848
• 分子式: C19H22F2N2O4S2
• 平均质量: 444.5157864
• 单一同位素质量: 444.09890563
• SMILES: c1(S(=O)(=O)NC(C)C)c(c2c(s1)CN(Cc1c(ccc(c1)F)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC(C)C)Cc1cc(F)ccc1F
• InChI: InChI=1S/C19H22F2N2O4S2/c1-11(2)22-29(25,26)19-17(18(24)27-3)14-6-7-23(10-16(14)28-19)9-12-8-13(20)4-5-15(12)21/h4-5,8,11,22H,6-7,9-10H2,1-3H3
• InChIKey: GJMJVDSITWRUBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(2,5-difluorophenyl)methyl]-2-[(propan-2-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(2,5-difluorophenyl)methyl]-2-(isopropylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2,5-difluorobenzyl)-2-[(isopropylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.704097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5492153
• LogD (pH = 7.4): 3.4970365
• Log P: 3.6498523
• 摩尔折射率: 107.2528 cm^3
• 极化性: 41.44751 Å^3
• 极化表面积: 75.71 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: 3.81
• LOG S: -3.65
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4