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

• ChemBase编号: 335556
• 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(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)CN1C(=O)COc2c1nccc2)Cc1cnn(c1)C
• InChI: InChI=1S/C17H21N5O4/c1-20-9-13(8-19-20)10-21(6-7-25-2)15(23)11-22-16(24)12-26-14-4-3-5-18-17(14)22/h3-5,8-9H,6-7,10-12H2,1-2H3
• InChIKey: ZKYVCKWQKSKTEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-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: 16.153551
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.78112584
• LogD (pH = 7.4): -0.7807887
• Log P: -0.78078437
• 摩尔折射率: 104.3573 cm^3
• 极化性: 35.46695 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.95
• LOG S: -2.32
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 7