N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide

• ChemBase编号: 711678
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(Cc1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)CN1C(=O)COc2c1nccc2)C)C
• InChI: InChI=1S/C17H21N5O4/c1-11(2)7-13-19-14(26-20-13)8-21(3)15(23)9-22-16(24)10-25-12-5-4-6-18-17(12)22/h4-6,11H,7-10H2,1-3H3
• InChIKey: CAWXIATZRAMKKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• IUPAC传统名: N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-(3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.173336
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.86146665
• LogD (pH = 7.4): 0.8617273
• Log P: 0.8617306
• 摩尔折射率: 92.7544 cm^3
• 极化性: 34.947838 Å^3
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.4
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 6