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

• ChemBase编号: 787538
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(Cc1c(onc1C)C)C
• Canonical SMILES: CN(C(=O)CN1C(=O)COc2c1nccc2)Cc1c(C)noc1C
• InChI: InChI=1S/C16H18N4O4/c1-10-12(11(2)24-18-10)7-19(3)14(21)8-20-15(22)9-23-13-5-4-6-17-16(13)20/h4-6H,7-9H2,1-3H3
• InChIKey: VBEWCYXSVYWTIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-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-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• 别名: N-[(3,5-dimethylisoxazol-4-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: 16.209518
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.46649566
• LogD (pH = 7.4): -0.46619588
• Log P: -0.46619207
• 摩尔折射率: 85.5936 cm^3
• 极化性: 32.045815 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: -0.44
• LOG S: -2.54
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4