N-{4-[(3E)-3-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]phenyl}acetamide

• ChemBase编号: 225042
• 分子式: C20H18N2O6
• 平均质量: 382.36672
• 单一同位素质量: 382.11648631
• SMILES: N1(C(=O)/C(=C/c2cc(c(c(c2)OC)O)O)/CC1=O)c1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1cc(/C=C/2\CC(=O)N(C2=O)c2ccc(cc2)NC(=O)C)cc(c1O)O
• InChI: InChI=1S/C20H18N2O6/c1-11(23)21-14-3-5-15(6-4-14)22-18(25)10-13(20(22)27)7-12-8-16(24)19(26)17(9-12)28-2/h3-9,24,26H,10H2,1-2H3,(H,21,23)/b13-7+
• InChIKey: UXRZEXOGQZMDNE-NTUHNPAUSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(3E)-3-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]phenyl}acetamide
• IUPAC传统名: N-{4-[(3E)-3-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]phenyl}acetamide

登记号

• PubChem SID: 164280952
• PubChem CID: 52905638

理论计算性质

• Acid pKa: 9.423289
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.4154636
• LogD (pH = 7.4): 1.4114499
• Log P: 1.415518
• 摩尔折射率: 102.3901 cm^3
• 极化性: 38.163795 Å^3
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 4
• 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