4-[(3-methylpyridin-4-yl)methyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase编号: 770796
• 分子式: C14H13N3O2
• 平均质量: 255.27192
• 单一同位素质量: 255.10077667
• SMILES: N1(c2c(OCC1=O)cccn2)Cc1c(cncc1)C
• Canonical SMILES: O=C1COc2c(N1Cc1ccncc1C)nccc2
• InChI: InChI=1S/C14H13N3O2/c1-10-7-15-6-4-11(10)8-17-13(18)9-19-12-3-2-5-16-14(12)17/h2-7H,8-9H2,1H3
• InChIKey: MXVSQPPRNOOZNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methylpyridin-4-yl)methyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC传统名: 4-[(3-methylpyridin-4-yl)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3-one
• 别名: 4-[(3-methylpyridin-4-yl)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.74006355
• LogD (pH = 7.4): 1.0103346
• Log P: 1.0156872
• 摩尔折射率: 69.5945 cm^3
• 极化性: 26.569221 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.4
• LOG S: -0.1
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 2