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

• ChemBase编号: 82083
• 分子式: C19H18O4
• 平均质量: 310.34382
• 单一同位素质量: 310.12050906
• SMILES: O1c2cc(ccc2OCC1)/C=C/C(=O)c1cc(c(cc1O)C)C
• Canonical SMILES: O=C(c1cc(C)c(cc1O)C)/C=C/c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H18O4/c1-12-9-15(17(21)10-13(12)2)16(20)5-3-14-4-6-18-19(11-14)23-8-7-22-18/h3-6,9-11,21H,7-8H2,1-2H3
• InChIKey: CJFLTJONXLEPQP-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-4,5-dimethylphenyl)prop-2-en-1-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one

登记号

• MDL号: MFCD00192892
• PubChem SID: 162069202
• PubChem CID: 5708896

理论计算性质

• Acid pKa: 8.636647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7764206
• LogD (pH = 7.4): 4.7524214
• Log P: 4.7767353
• 摩尔折射率: 89.8977 cm^3
• 极化性: 33.76893 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