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

• ChemBase编号: 352798
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(Cc1cc(no1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1onc(c1)C(C)C)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C17H20N4O4/c1-11(2)13-7-12(25-19-13)8-20(3)15(22)9-21-16(23)10-24-14-5-4-6-18-17(14)21/h4-7,11H,8-10H2,1-3H3
• InChIKey: BTDIQPWAQJIRFT-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-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-N-methyl-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• 别名: N-[(3-isopropylisoxazol-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: 16.189772
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.49750635
• LogD (pH = 7.4): 0.49776655
• Log P: 0.49776986
• 摩尔折射率: 89.5228 cm^3
• 极化性: 33.946304 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: -0.02
• LOG S: -3.0
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5