5-methyl-3,6-diphenyl-4H,5H-[1,2]oxazolo[4,5-c]pyridin-4-one

• ChemBase编号: 139056
• 分子式: C19H14N2O2
• 平均质量: 302.32666
• 单一同位素质量: 302.1055277
• SMILES: Cn1c(cc2c(c1=O)c(no2)c1ccccc1)c1ccccc1
• Canonical SMILES: Cn1c(cc2c(c1=O)c(no2)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H14N2O2/c1-21-15(13-8-4-2-5-9-13)12-16-17(19(21)22)18(20-23-16)14-10-6-3-7-11-14/h2-12H,1H3
• InChIKey: LCNDUGHNYMJGIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3,6-diphenyl-4H,5H-[1,2]oxazolo[4,5-c]pyridin-4-one
• IUPAC传统名: 5-methyl-3,6-diphenyl-[1,2]oxazolo[4,5-c]pyridin-4-one
• 别名: 3,6-二苯基-5-甲基异噁唑[4,5-c]吡啶-4(5H)-酮; 3,6-Diphenyl-5-methylisoxazolo[4,5-c]pyridin-4(5H)-one

登记号

• CAS号: 60986-80-3
• MDL号: MFCD00010061
• PubChem SID: 162233307
• PubChem CID: 4250909

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1634326
• LogD (pH = 7.4): 3.1634326
• Log P: 3.1634326
• 摩尔折射率: 90.0993 cm^3
• 极化性: 34.416046 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C19H14N2O2