1-(2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

• ChemBase编号: 84063
• 分子式: C18H18O5
• 平均质量: 314.33252
• 单一同位素质量: 314.11542368
• SMILES: O=C(c1c(cccc1)O)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)c2ccccc2O)cc(c1OC)OC
• InChI: InChI=1S/C18H18O5/c1-21-16-10-12(11-17(22-2)18(16)23-3)8-9-15(20)13-6-4-5-7-14(13)19/h4-11,19H,1-3H3
• InChIKey: SRSBUHVXNLHWHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one; (2E)-1-(2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC传统名: 1-(2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one; crotaoprostrin
• 别名: 1-(2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

登记号

• MDL号: MFCD00136246
• PubChem SID: 162071179
• PubChem CID: 5709436

理论计算性质

• Acid pKa: 8.194424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7628756
• LogD (pH = 7.4): 3.699586
• Log P: 3.7637463
• 摩尔折射率: 88.2475 cm^3
• 极化性: 33.494236 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds