2-[(4-methoxy-3-methylphenyl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 187911
• 分子式: C20H22N2O
• 平均质量: 306.40148
• 单一同位素质量: 306.17321333
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H22N2O/c1-14-11-15(7-8-20(14)23-2)12-22-10-9-17-16-5-3-4-6-18(16)21-19(17)13-22/h3-8,11,21H,9-10,12-13H2,1-2H3
• InChIKey: OTIJHCRYJCWAPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxy-3-methylphenyl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 2-[(4-methoxy-3-methylphenyl)methyl]-1H,3H,4H,9H-pyrido[3,4-b]indole

登记号

• PubChem SID: 164243821
• PubChem CID: 792064

理论计算性质

• Acid pKa: 16.44792
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8810537
• LogD (pH = 7.4): 3.983318
• Log P: 4.0535173
• 摩尔折射率: 94.9913 cm^3
• 极化性: 37.577904 Å^3
• 极化表面积: 28.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds