5-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 743610
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: c12c(sc(c1)C(=O)N)CCN(C(=O)c1cc(CCC(O)(C)C)ccc1)C2
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCc2c(C1)cc(s2)C(=O)N
• InChI: InChI=1S/C20H24N2O3S/c1-20(2,25)8-6-13-4-3-5-14(10-13)19(24)22-9-7-16-15(12-22)11-17(26-16)18(21)23/h3-5,10-11,25H,6-9,12H2,1-2H3,(H2,21,23)
• InChIKey: OSZSSWCJKWZBJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.427489
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5945926
• LogD (pH = 7.4): 2.594593
• Log P: 2.5945928
• 摩尔折射率: 103.9437 cm^3
• 极化性: 38.820614 Å^3
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.75
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 5