4-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase编号: 517530
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1CC(n2nc(cc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)n1nc(cc1C)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C17H19N5O3/c1-11-6-12(2)22(19-11)13-7-20(8-13)15(23)9-21-16(24)10-25-14-4-3-5-18-17(14)21/h3-6,13H,7-10H2,1-2H3
• InChIKey: WHBGSWMXEHOWIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC传统名: 4-{2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3-one
• 别名: 4-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.184946
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4403438
• LogD (pH = 7.4): -0.43742484
• Log P: -0.43738753
• 摩尔折射率: 100.2326 cm^3
• 极化性: 33.948 Å^3
• 极化表面积: 80.56 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: 5
• 质子供体: 0
• Log P: -0.03
• LOG S: -2.97
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 3