4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase编号: 680621
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: N1(c2c(OCC1=O)cccn2)Cc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C16H17N3O3/c1-10-7-18-12(11(2)15(10)21-3)8-19-14(20)9-22-13-5-4-6-17-16(13)19/h4-7H,8-9H2,1-3H3
• InChIKey: YIZTURVESCYXSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC传统名: 4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3-one
• 别名: 4-[(4-methoxy-3,5-dimethylpyridin-2-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): 0.5098584
• LogD (pH = 7.4): 1.3975178
• Log P: 1.4529092
• 摩尔折射率: 80.5767 cm^3
• 极化性: 30.866545 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: 1.14
• LOG S: -2.36
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3