(4E)-4-[(9-methyl-9H-carbazol-3-yl)methylidene]-2-phenyl-4,5-dihydro-1,3-oxazol-5-one

• ChemBase编号: 182723
• 分子式: C23H16N2O2
• 平均质量: 352.38534
• 单一同位素质量: 352.12117776
• SMILES: n1(c2c(c3c1cccc3)cc(/C=C\1/N=C(OC1=O)c1ccccc1)cc2)C
• Canonical SMILES: O=C1OC(=N/C/1=C/c1ccc2c(c1)c1ccccc1n2C)c1ccccc1
• InChI: InChI=1S/C23H16N2O2/c1-25-20-10-6-5-9-17(20)18-13-15(11-12-21(18)25)14-19-23(26)27-22(24-19)16-7-3-2-4-8-16/h2-14H,1H3/b19-14+
• InChIKey: GHHSBCKBJNYJHB-XMHGGMMESA-N

名称和登记号

名称

• IUPAC标准名: (4E)-4-[(9-methyl-9H-carbazol-3-yl)methylidene]-2-phenyl-4,5-dihydro-1,3-oxazol-5-one
• IUPAC传统名: (4E)-4-[(9-methylcarbazol-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one

登记号

• PubChem SID: 164238633
• PubChem CID: 1753894

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.1816936
• LogD (pH = 7.4): 5.181694
• Log P: 5.181694
• 摩尔折射率: 106.1395 cm^3
• 极化性: 42.436104 Å^3
• 极化表面积: 43.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds