3-(2H-1,3-benzodioxol-5-yl)-1-(pentamethylphenyl)prop-2-en-1-one

• ChemBase编号: 80888
• 分子式: C21H22O3
• 平均质量: 322.39758
• 单一同位素质量: 322.15689456
• SMILES: O1c2c(ccc(c2)/C=C/C(=O)c2c(c(c(c(c2C)C)C)C)C)OC1
• Canonical SMILES: O=C(c1c(C)c(C)c(c(c1C)C)C)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22O3/c1-12-13(2)15(4)21(16(5)14(12)3)18(22)8-6-17-7-9-19-20(10-17)24-11-23-19/h6-10H,11H2,1-5H3
• InChIKey: SDRBEXRJZIKEIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-1-(pentamethylphenyl)prop-2-en-1-one
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-1-(pentamethylphenyl)prop-2-en-1-one
• 别名: 3-(1,3-benzodioxol-5-yl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one

登记号

• MDL号: MFCD00118875
• PubChem SID: 162068007
• PubChem CID: 5708714

理论计算性质

• Acid pKa: 17.280373
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.0806656
• LogD (pH = 7.4): 6.0806656
• Log P: 6.0806656
• 摩尔折射率: 97.8499 cm^3
• 极化性: 36.620613 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false