N-cyclohexyl-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: 510146
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(Cc1cn(nc1)C)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cnn(c1)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C20H25N5O3/c1-23-11-15(10-22-23)12-24(16-6-3-2-4-7-16)18(26)13-25-19(27)14-28-17-8-5-9-21-20(17)25/h5,8-11,16H,2-4,6-7,12-14H2,1H3
• InChIKey: IEPBWGMJEXWFHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-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-cyclohexyl-N-[(1-methylpyrazol-4-yl)methyl]-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• 别名: N-cyclohexyl-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: 16.142849
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0651202
• LogD (pH = 7.4): 1.0654573
• Log P: 1.0654616
• 摩尔折射率: 114.328 cm^3
• 极化性: 39.517025 Å^3
• 极化表面积: 80.56 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: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.67
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5