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

• ChemBase编号: 838497
• 分子式: C14H13N3O3
• 平均质量: 271.27132
• 单一同位素质量: 271.09569129
• SMILES: N1(c2c(OCC1=O)cccn2)Cc1c(nccc1)OC
• Canonical SMILES: COc1ncccc1CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C14H13N3O3/c1-19-14-10(4-2-7-16-14)8-17-12(18)9-20-11-5-3-6-15-13(11)17/h2-7H,8-9H2,1H3
• InChIKey: KAEDFMYCKYOZMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.93811536
• LogD (pH = 7.4): 0.93904024
• Log P: 0.93905205
• 摩尔折射率: 71.33 cm^3
• 极化性: 27.349997 Å^3
• 极化表面积: 64.55 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: 0.54
• LOG S: -1.64
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3