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

• ChemBase编号: 324568
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(CCCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C17H21N5O3/c1-20(8-4-5-13-9-19-21(2)10-13)15(23)11-22-16(24)12-25-14-6-3-7-18-17(14)22/h3,6-7,9-10H,4-5,8,11-12H2,1-2H3
• InChIKey: JNYBWTXLNKKVDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• IUPAC传统名: N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• 别名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-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: 16.257668
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -9.440172E-4
• LogD (pH = 7.4): -5.836139E-4
• Log P: -5.79017E-4
• 摩尔折射率: 102.6698 cm^3
• 极化性: 34.737007 Å^3
• 极化表面积: 80.56 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: 5
• 质子供体: 0
• Log P: -0.52
• LOG S: -2.57
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6