5-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 864558
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c12c(noc2CCN(C1)C(=O)c1cc(CCC(O)(C)C)ccc1)C(=O)N
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)C(=O)N)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H23N3O4/c1-19(2,25)8-6-12-4-3-5-13(10-12)18(24)22-9-7-15-14(11-22)16(17(20)23)21-26-15/h3-5,10,25H,6-9,11H2,1-2H3,(H2,20,23)
• InChIKey: OECISJGRGUASSL-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-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: 5-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.70332
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9909675
• LogD (pH = 7.4): 0.9909866
• Log P: 0.99096733
• 摩尔折射率: 98.2172 cm^3
• 极化性: 36.179886 Å^3
• 极化表面积: 109.66 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: 5
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.31
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 5