3-(4-chlorophenyl)-1-{6-oxabicyclo[3.1.0]hexan-1-yl}prop-2-en-1-one

• ChemBase编号: 84993
• 分子式: C14H13ClO2
• 平均质量: 248.70482
• 单一同位素质量: 248.06040734
• SMILES: O1C2(C1CCC2)C(=O)/C=C/c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)/C=C/C(=O)C12CCCC2O1
• InChI: InChI=1S/C14H13ClO2/c15-11-6-3-10(4-7-11)5-8-12(16)14-9-1-2-13(14)17-14/h3-8,13H,1-2,9H2
• InChIKey: HBAJHGLMERDARC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-1-{6-oxabicyclo[3.1.0]hexan-1-yl}prop-2-en-1-one
• IUPAC传统名: 3-(4-chlorophenyl)-1-{6-oxabicyclo[3.1.0]hexan-1-yl}prop-2-en-1-one
• 别名: 3-(4-chlorophenyl)-1-tetrahydro-1aH-cyclopenta[b]oxiren-1-ylprop-2-en-1-one

登记号

• MDL号: MFCD00220483
• PubChem SID: 162072109
• PubChem CID: 5712155

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9221573
• LogD (pH = 7.4): 3.9221573
• Log P: 3.9221573
• 摩尔折射率: 67.4224 cm^3
• 极化性: 26.062454 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