(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]prop-2-enamide

• ChemBase编号: 304531
• 分子式: C19H21NO5
• 平均质量: 343.37374
• 单一同位素质量: 343.14197278
• SMILES: c1(c(ccc(c1)/C=C/C(=O)NCCc1cc(c(cc1)O)OC)O)OC
• Canonical SMILES: COc1cc(CCNC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O
• InChI: InChI=1S/C19H21NO5/c1-24-17-11-13(3-6-15(17)21)5-8-19(23)20-10-9-14-4-7-16(22)18(12-14)25-2/h3-8,11-12,21-22H,9-10H2,1-2H3,(H,20,23)/b8-5+
• InChIKey: GRXBVKANHNUZNL-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]prop-2-enamide
• IUPAC传统名: (2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]prop-2-enamide
• 别名: N-trans-Feruloyl-3-O-methyldopamine; N-Feruloyl-3-methoxytyramine

登记号

• CAS号: 78510-19-7

理论计算性质

• Acid pKa: 9.614962
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6434472
• LogD (pH = 7.4): 2.6408548
• Log P: 2.6434808
• 摩尔折射率: 96.0346 cm^3
• 极化性: 36.42135 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder