3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one

• ChemBase编号: 95982
• 分子式: C17H13FO4
• 平均质量: 300.2811232
• 单一同位素质量: 300.07978712
• SMILES: O1c2cc(ccc2OCC1)/C=C/C(=O)c1cc(ccc1O)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)/C=C/c1ccc2c(c1)OCCO2)O
• InChI: InChI=1S/C17H13FO4/c18-12-3-5-15(20)13(10-12)14(19)4-1-11-2-6-16-17(9-11)22-8-7-21-16/h1-6,9-10,20H,7-8H2
• InChIKey: OHWZIIALEMARKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one

登记号

• MDL号: MFCD00101642
• PubChem SID: 162082631
• PubChem CID: 5709295

理论计算性质

• Acid pKa: 7.9224253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8909674
• LogD (pH = 7.4): 3.779475
• Log P: 3.8925943
• 摩尔折射率: 80.0317 cm^3
• 极化性: 29.932686 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true