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

• ChemBase编号: 80065
• 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)c1cc(ccc1O)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)/C=C/c1ccc2c(c1)OCCO2)O
• InChI: InChI=1S/C18H16O5/c1-21-13-4-6-16(20)14(11-13)15(19)5-2-12-3-7-17-18(10-12)23-9-8-22-17/h2-7,10-11,20H,8-9H2,1H3
• InChIKey: UMZBYPJNUUPJQM-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-5-methoxyphenyl)prop-2-en-1-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one

登记号

• MDL号: MFCD00276147
• PubChem SID: 162067185
• PubChem CID: 5708657

理论计算性质

• Acid pKa: 8.617674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5918925
• LogD (pH = 7.4): 3.566854
• Log P: 3.5922213
• 摩尔折射率: 86.2785 cm^3
• 极化性: 32.766983 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