N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-(5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)acetamide

• ChemBase编号: 598435
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: c1(=O)n(ccc2c1cccn2)CC(=O)N(C(c1nocc1)C)C
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)Cn1ccc2c(c1=O)cccn2
• InChI: InChI=1S/C16H16N4O3/c1-11(13-6-9-23-18-13)19(2)15(21)10-20-8-5-14-12(16(20)22)4-3-7-17-14/h3-9,11H,10H2,1-2H3
• InChIKey: GREWUUQLKRLEBX-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-(5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)acetamide
• IUPAC传统名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-(5-oxo-1,6-naphthyridin-6-yl)acetamide
• 别名: N-(1-isoxazol-3-ylethyl)-N-methyl-2-(5-oxo-1,6-naphthyridin-6(5H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.233963
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41857904
• LogD (pH = 7.4): 0.42150453
• Log P: 0.42154196
• 摩尔折射率: 83.455 cm^3
• 极化性: 31.099234 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.21
• LOG S: -2.61
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4