(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-2H,3H,5H,6H,7H,8H,9H-imidazo[1,2-a]azepin-3-one

• ChemBase编号: 230130
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: N12C(=O)/C(=C/c3cc(c(cc3)O)OC)/N=C1CCCCC2
• Canonical SMILES: COc1cc(ccc1O)/C=C/1\N=C2N(C1=O)CCCCC2
• InChI: InChI=1S/C16H18N2O3/c1-21-14-10-11(6-7-13(14)19)9-12-16(20)18-8-4-2-3-5-15(18)17-12/h6-7,9-10,19H,2-5,8H2,1H3/b12-9-
• InChIKey: UVFSUSSIXDOCCM-XFXZXTDPSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-2H,3H,5H,6H,7H,8H,9H-imidazo[1,2-a]azepin-3-one
• IUPAC传统名: (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5H,6H,7H,8H,9H-imidazo[1,2-a]azepin-3-one
• 别名: 2-(4-Hydroxy-3-methoxy-benzylidene)-2,5,6,7,8,9-hexahydro-imidazo[1,2-a]azepin-3-one

登记号

• MDL号: MFCD03459885
• PubChem SID: 164286040
• PubChem CID: 2310797

理论计算性质

• Acid pKa: 9.701161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9022623
• LogD (pH = 7.4): 1.900139
• Log P: 1.9022896
• 摩尔折射率: 80.546 cm^3
• 极化性: 30.338526 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.844

产品相关信息

• 纯度: 95%