(2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

• ChemBase编号: 6357
• 分子式: C17H17NO4
• 平均质量: 299.32118
• 单一同位素质量: 299.11575803
• SMILES: c1(O)ccc(CCNC(=O)/C=C/c2ccc(O)c(O)c2)cc1
• Canonical SMILES: O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(cc1)O
• InChI: InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+
• InChIKey: VSHUQLRHTJOKTA-XBXARRHUSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
• IUPAC传统名: (2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
• 别名: (2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]ACRYLAMIDE

登记号

• PubChem SID: 162103391
• PubChem CID: 9994897

理论计算性质

JChem

• Acid pKa: 9.038804
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.655111
• LogD (pH = 7.4): 2.6454065
• Log P: 2.6552582
• 摩尔折射率: 85.0891 cm^3
• 极化性: 31.982655 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.26
• LOG S: -3.9
• 溶解度: 3.80e-02 g/l

详细说明

DrugBank - DB08754

Drug information: experimental