(4Z)-4-[(1-methyl-1H-indol-3-yl)methylidene]-2-phenyl-4,5-dihydro-1,3-oxazol-5-one

• ChemBase编号: 219984
• 分子式: C19H14N2O2
• 平均质量: 302.32666
• 单一同位素质量: 302.1055277
• SMILES: N1=C(OC(=O)/C/1=C/c1cn(c2c1cccc2)C)c1ccccc1
• Canonical SMILES: O=C1OC(=N/C/1=C\c1cn(c2c1cccc2)C)c1ccccc1
• InChI: InChI=1S/C19H14N2O2/c1-21-12-14(15-9-5-6-10-17(15)21)11-16-19(22)23-18(20-16)13-7-3-2-4-8-13/h2-12H,1H3/b16-11-
• InChIKey: PKAHZTBDGXLQJM-WJDWOHSUSA-N

名称和登记号

名称

• IUPAC标准名: (4Z)-4-[(1-methyl-1H-indol-3-yl)methylidene]-2-phenyl-4,5-dihydro-1,3-oxazol-5-one
• IUPAC传统名: (4Z)-4-[(1-methylindol-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one

登记号

• PubChem SID: 164275894
• PubChem CID: 16375866

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1628156
• LogD (pH = 7.4): 4.162816
• Log P: 4.162816
• 摩尔折射率: 89.8118 cm^3
• 极化性: 34.85755 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds