(E)-{[2-(3,4-dimethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylidene}[2-(1H-indol-3-yl)ethyl]amine

• ChemBase编号: 185540
• 分子式: C34H30N2O3
• 平均质量: 514.6136
• 单一同位素质量: 514.22564283
• SMILES: C1(=C(Oc2c(C1c1ccccc1)cccc2)c1cc(c(cc1)OC)OC)/C=N/CCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc(ccc1OC)C1=C(/C=N/CCc2c[nH]c3c2cccc3)C(c2c(O1)cccc2)c1ccccc1
• InChI: InChI=1S/C34H30N2O3/c1-37-31-17-16-24(20-32(31)38-2)34-28(22-35-19-18-25-21-36-29-14-8-6-12-26(25)29)33(23-10-4-3-5-11-23)27-13-7-9-15-30(27)39-34/h3-17,20-22,33,36H,18-19H2,1-2H3/b35-22+
• InChIKey: BDRQDYWHZNLDIR-FADJLKOXSA-N

名称和登记号

名称

• IUPAC标准名: (E)-{[2-(3,4-dimethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylidene}[2-(1H-indol-3-yl)ethyl]amine
• IUPAC传统名: (E)-{[2-(3,4-dimethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylidene}[2-(1H-indol-3-yl)ethyl]amine

登记号

• PubChem SID: 164241450
• PubChem CID: 4584965

理论计算性质

• Acid pKa: 17.080746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.610718
• LogD (pH = 7.4): 6.4482427
• Log P: 6.4821672
• 摩尔折射率: 156.2597 cm^3
• 极化性: 60.899338 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds