[(2,4-dimethoxy-3-methylphenyl)methyl][2-(1H-indol-3-yl)ethyl]amine

• ChemBase编号: 187707
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c1(c(c(ccc1OC)CNCCc1c[nH]c2c1cccc2)OC)C
• Canonical SMILES: COc1c(CNCCc2c[nH]c3c2cccc3)ccc(c1C)OC
• InChI: InChI=1S/C20H24N2O2/c1-14-19(23-2)9-8-16(20(14)24-3)12-21-11-10-15-13-22-18-7-5-4-6-17(15)18/h4-9,13,21-22H,10-12H2,1-3H3
• InChIKey: DASAVKVTDCTWDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,4-dimethoxy-3-methylphenyl)methyl][2-(1H-indol-3-yl)ethyl]amine
• IUPAC传统名: [(2,4-dimethoxy-3-methylphenyl)methyl][2-(1H-indol-3-yl)ethyl]amine

登记号

• PubChem SID: 164243617
• PubChem CID: 1765347

理论计算性质

• Acid pKa: 17.167559
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.68643856
• LogD (pH = 7.4): 1.864843
• Log P: 3.84157
• 摩尔折射率: 97.7277 cm^3
• 极化性: 38.951427 Å^3
• 极化表面积: 46.28 Å^2
• 可自由旋转的化学键: 7
• 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