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

• ChemBase编号: 786325
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1C(c2nc(no2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C17H19N5O4/c1-11-19-17(26-20-11)12-5-2-3-8-21(12)14(23)9-22-15(24)10-25-13-6-4-7-18-16(13)22/h4,6-7,12H,2-3,5,8-10H2,1H3
• InChIKey: UDAVIBKJEOCWHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(3-methyl-1,2,4-oxadiazol-5-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-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3-one
• 别名: 4-{2-[2-(3-methyl-1,2,4-oxadiazol-5-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: 16.106165
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4543511
• LogD (pH = 7.4): 0.45461178
• Log P: 0.4546151
• 摩尔折射率: 90.8652 cm^3
• 极化性: 34.239315 Å^3
• 极化表面积: 101.66 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: 7
• 质子供体: 0
• Log P: -0.32
• LOG S: -2.84
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 3