N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 480174
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CN(C(=O)c1cc(=O)[nH]c2c1cccc2)C(c1nocc1)C
• InChI: InChI=1S/C16H15N3O3/c1-10(13-7-8-22-18-13)19(2)16(21)12-9-15(20)17-14-6-4-3-5-11(12)14/h3-10H,1-2H3,(H,17,20)
• InChIKey: OGNBFGZYCGRGJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[1-(3-isoxazolyl)ethyl]-N-methyl-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.3767395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4678932
• LogD (pH = 7.4): 1.4678932
• Log P: 1.4678937
• 摩尔折射率: 82.9203 cm^3
• 极化性: 30.319803 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -2.82
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 3