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

• ChemBase编号: 444539
• 分子式: C15H17N5O4
• 平均质量: 331.32658
• 单一同位素质量: 331.12805405
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(C(=O)CN1C(=O)COc2c1nccc2)Cc1noc(n1)C
• InChI: InChI=1S/C15H17N5O4/c1-3-19(7-12-17-10(2)24-18-12)13(21)8-20-14(22)9-23-11-5-4-6-16-15(11)20/h4-6H,3,7-9H2,1-2H3
• InChIKey: FIGJMLUYTOGCLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• IUPAC传统名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• 别名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)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: 16.14744
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.1658892
• LogD (pH = 7.4): -0.16562857
• Log P: -0.16562523
• 摩尔折射率: 83.7265 cm^3
• 极化性: 31.300982 Å^3
• 极化表面积: 101.66 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: 7
• 质子供体: 0
• Log P: -0.56
• LOG S: -2.45
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 5