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

• ChemBase编号: 185504
• 分子式: C35H32N2O3
• 平均质量: 528.64018
• 单一同位素质量: 528.24129289
• SMILES: C1(=C(Oc2c(C1c1c(C)cccc1)cccc2)c1cc(c(cc1)OC)OC)/C=N/CCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(cc1OC)C1=C(/C=N/CCc2c[nH]c3c2cccc3)C(c2c(O1)cccc2)c1ccccc1C
• InChI: InChI=1S/C35H32N2O3/c1-23-10-4-5-11-26(23)34-28-13-7-9-15-31(28)40-35(24-16-17-32(38-2)33(20-24)39-3)29(34)22-36-19-18-25-21-37-30-14-8-6-12-27(25)30/h4-17,20-22,34,37H,18-19H2,1-3H3/b36-22+
• InChIKey: CCUNELBHYTXERR-HPNXWYHWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241414
• PubChem CID: 3840757

理论计算性质

• Acid pKa: 17.080746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.0869565
• LogD (pH = 7.4): 6.9582977
• Log P: 6.995589
• 摩尔折射率: 161.3009 cm^3
• 极化性: 62.665604 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