(2Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-2-{4-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-2-methoxyphenoxy}prop-2-enamide

• ChemBase编号: 305675
• 分子式: C36H36N2O8
• 平均质量: 624.67964
• 单一同位素质量: 624.24716612
• SMILES: c1(c(ccc(c1)/C=C(/C(=O)NCCc1ccc(cc1)O)\Oc1c(cc(cc1)/C=C/C(=O)NCCc1ccc(cc1)O)OC)O)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)NCCc2ccc(cc2)O)ccc1O/C(=C\c1ccc(c(c1)OC)O)/C(=O)NCCc1ccc(cc1)O
• InChI: InChI=1S/C36H36N2O8/c1-44-32-22-27(7-14-30(32)41)23-34(36(43)38-20-18-25-5-12-29(40)13-6-25)46-31-15-8-26(21-33(31)45-2)9-16-35(42)37-19-17-24-3-10-28(39)11-4-24/h3-16,21-23,39-41H,17-20H2,1-2H3,(H,37,42)(H,38,43)/b16-9+,34-23-
• InChIKey: JCUQMHMUDDMCSX-AADBSILNSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-2-{4-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-2-methoxyphenoxy}prop-2-enamide
• IUPAC传统名: (2Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-2-{4-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-2-methoxyphenoxy}prop-2-enamide
• 别名: Cannabisin F

登记号

• CAS号: 163136-19-4

理论计算性质

• Acid pKa: 9.078076
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 5.217704
• LogD (pH = 7.4): 5.2087927
• Log P: 5.2178187
• 摩尔折射率: 177.3312 cm^3
• 极化性: 67.12639 Å^3
• 极化表面积: 146.58 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder