1-{6-oxabicyclo[3.1.0]hexan-1-yl}-3-phenylprop-2-en-1-one

• ChemBase编号: 84991
• 分子式: C14H14O2
• 平均质量: 214.25976
• 单一同位素质量: 214.09937969
• SMILES: O1C2(C1CCC2)C(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(C12CCCC2O1)/C=C/c1ccccc1
• InChI: InChI=1S/C14H14O2/c15-12(14-10-4-7-13(14)16-14)9-8-11-5-2-1-3-6-11/h1-3,5-6,8-9,13H,4,7,10H2
• InChIKey: NZXHLNNSFKUNFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-oxabicyclo[3.1.0]hexan-1-yl}-3-phenylprop-2-en-1-one
• IUPAC传统名: 1-{6-oxabicyclo[3.1.0]hexan-1-yl}-3-phenylprop-2-en-1-one
• 别名: 3-phenyl-1-tetrahydro-1aH-cyclopenta[b]oxiren-1-ylprop-2-en-1-one

登记号

• MDL号: MFCD00220482
• PubChem SID: 162072107
• PubChem CID: 5712154

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3181126
• LogD (pH = 7.4): 3.3181126
• Log P: 3.3181126
• 摩尔折射率: 62.6176 cm^3
• 极化性: 24.200703 Å^3
• 极化表面积: 29.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true