4-[(3Z)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-2,5-dioxopyrrolidin-1-yl]phenyl acetate

• ChemBase编号: 225050
• 分子式: C22H18N2O5
• 平均质量: 390.38872
• 单一同位素质量: 390.12157169
• SMILES: N1(C(=O)/C(=C\c2c3c([nH]c2)ccc(c3)OC)/CC1=O)c1ccc(OC(=O)C)cc1
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)/C=C\1/CC(=O)N(C1=O)c1ccc(cc1)OC(=O)C
• InChI: InChI=1S/C22H18N2O5/c1-13(25)29-17-5-3-16(4-6-17)24-21(26)10-14(22(24)27)9-15-12-23-20-8-7-18(28-2)11-19(15)20/h3-9,11-12,23H,10H2,1-2H3/b14-9-
• InChIKey: USKBCDYTUXDWRQ-ZROIWOOFSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3Z)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-2,5-dioxopyrrolidin-1-yl]phenyl acetate
• IUPAC传统名: 4-[(3Z)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-2,5-dioxopyrrolidin-1-yl]phenyl acetate

登记号

• PubChem SID: 164280960
• PubChem CID: 52905647

理论计算性质

• Acid pKa: 16.323246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4909582
• LogD (pH = 7.4): 2.4909613
• Log P: 2.4909613
• 摩尔折射率: 105.7842 cm^3
• 极化性: 41.6389 Å^3
• 极化表面积: 88.7 Å^2
• 可自由旋转的化学键: 5
• 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