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

• ChemBase编号: 414877
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: N1(c2c(OCC1=O)cccn2)Cc1cc(no1)C1CCCCC1
• Canonical SMILES: O=C1COc2c(N1Cc1onc(c1)C1CCCCC1)nccc2
• InChI: InChI=1S/C17H19N3O3/c21-16-11-22-15-7-4-8-18-17(15)20(16)10-13-9-14(19-23-13)12-5-2-1-3-6-12/h4,7-9,12H,1-3,5-6,10-11H2
• InChIKey: YRGHJJDDAIHEEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC传统名: 4-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3-one
• 别名: 4-[(3-cyclohexylisoxazol-5-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): 2.2490823
• LogD (pH = 7.4): 2.2493536
• Log P: 2.2493572
• 摩尔折射率: 83.8234 cm^3
• 极化性: 31.956234 Å^3
• 极化表面积: 68.46 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: 1.82
• LOG S: -3.04
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3