4-[(1E)-1-(3,4-dimethoxyphenyl)prop-1-en-2-yl]-4,5-dimethoxy-2-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-one

• ChemBase编号: 306388
• 分子式: C22H26O5
• 平均质量: 370.43884
• 单一同位素质量: 370.17802393
• SMILES: C1(C=C(C(=O)C=C1OC)CC=C)(/C(=C/c1cc(c(cc1)OC)OC)/C)OC
• Canonical SMILES: C=CCC1=CC(OC)(C(=CC1=O)OC)/C(=C/c1ccc(c(c1)OC)OC)/C
• InChI: InChI=1S/C22H26O5/c1-7-8-17-14-22(27-6,21(26-5)13-18(17)23)15(2)11-16-9-10-19(24-3)20(12-16)25-4/h7,9-14H,1,8H2,2-6H3/b15-11+
• InChIKey: VKYZYTYFGUQBLS-RVDMUPIBSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1E)-1-(3,4-dimethoxyphenyl)prop-1-en-2-yl]-4,5-dimethoxy-2-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-one
• IUPAC传统名: 4-[(1E)-1-(3,4-dimethoxyphenyl)prop-1-en-2-yl]-4,5-dimethoxy-2-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-one
• 别名: Wallichinine

登记号

• CAS号: 125292-97-9

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6609206
• LogD (pH = 7.4): 3.6609206
• Log P: 3.6609206
• 摩尔折射率: 108.8226 cm^3
• 极化性: 40.980045 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil