N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 602260
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)c1cc(=O)c2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H19N3O3/c1-11(2)7-13-8-12(21-24-13)10-19-18(23)16-9-17(22)14-5-3-4-6-15(14)20-16/h3-6,8-9,11H,7,10H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: ADDPEQUTNLNOJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-4-oxo-1H-quinoline-2-carboxamide
• 别名: N-[(5-isobutylisoxazol-3-yl)methyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.333928
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6178436
• LogD (pH = 7.4): 2.5731292
• Log P: 2.6184518
• 摩尔折射率: 93.3986 cm^3
• 极化性: 33.842167 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.13
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 5