4-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase编号: 434957
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1C(c2noc(c2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C18H20N4O4/c1-12-9-13(20-26-12)14-5-2-3-8-21(14)16(23)10-22-17(24)11-25-15-6-4-7-19-18(15)22/h4,6-7,9,14H,2-3,5,8,10-11H2,1H3
• InChIKey: JJBPNACBNQUKMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC传统名: 4-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3-one
• 别名: 4-{2-[2-(5-methylisoxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.127518
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5459699
• LogD (pH = 7.4): 0.54622877
• Log P: 0.5462321
• 摩尔折射率: 92.3672 cm^3
• 极化性: 35.0652 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.39
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 3