4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase编号: 564610
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: N1(c2c(OCC1=O)cccn2)Cc1nc(cc(n1)C)c1ccccc1
• Canonical SMILES: Cc1nc(nc(c1)c1ccccc1)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C19H16N4O2/c1-13-10-15(14-6-3-2-4-7-14)22-17(21-13)11-23-18(24)12-25-16-8-5-9-20-19(16)23/h2-10H,11-12H2,1H3
• InChIKey: LYCUKZDFWJHTFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC传统名: 4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3-one
• 别名: 4-[(4-methyl-6-phenylpyrimidin-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): 2.5666645
• LogD (pH = 7.4): 2.567024
• Log P: 2.5670288
• 摩尔折射率: 92.2409 cm^3
• 极化性: 36.618618 Å^3
• 极化表面积: 68.21 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: 1.97
• LOG S: -3.31
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 3