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

• ChemBase编号: 356945
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(Cc1n(nc(c1)C)C)C
• Canonical SMILES: O=C(N(Cc1cc(nn1C)C)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C16H19N5O3/c1-11-7-12(20(3)18-11)8-19(2)14(22)9-21-15(23)10-24-13-5-4-6-17-16(13)21/h4-7H,8-10H2,1-3H3
• InChIKey: CFMREPPEFJNCRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methyl-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-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: 16.19759
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.683545
• LogD (pH = 7.4): -0.68245155
• Log P: -0.6824376
• 摩尔折射率: 97.7828 cm^3
• 极化性: 32.82787 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.81
• LOG S: -2.22
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4