3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one

• ChemBase编号: 83578
• 分子式: C18H16O5
• 平均质量: 312.31664
• 单一同位素质量: 312.09977361
• SMILES: O1c2cc(ccc2OCC1)/C=C/C(=O)c1c(cccc1O)OC
• Canonical SMILES: COc1cccc(c1C(=O)/C=C/c1ccc2c(c1)OCCO2)O
• InChI: InChI=1S/C18H16O5/c1-21-16-4-2-3-13(19)18(16)14(20)7-5-12-6-8-15-17(11-12)23-10-9-22-15/h2-8,11,19H,9-10H2,1H3
• InChIKey: DNOSMGCNPGXFKZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00101643
• PubChem SID: 162070695
• PubChem CID: 5709255

理论计算性质

• Acid pKa: 8.269676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5914893
• LogD (pH = 7.4): 3.5376616
• Log P: 3.5922213
• 摩尔折射率: 86.2785 cm^3
• 极化性: 32.769802 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true