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

• ChemBase编号: 472224
• 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(CCc1nc(on1)C(C)C)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C17H21N5O4/c1-11(2)17-19-13(20-26-17)6-8-21(3)14(23)9-22-15(24)10-25-12-5-4-7-18-16(12)22/h4-5,7,11H,6,8-10H2,1-3H3
• InChIKey: ALDNNGFFPDYSTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-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: 16.25338
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8607385
• LogD (pH = 7.4): 0.86099917
• Log P: 0.8610025
• 摩尔折射率: 92.8787 cm^3
• 极化性: 34.94887 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: -0.35
• LOG S: -2.83
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 6