1-(4-methoxyphenyl)-6-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 122295
• 分子式: C19H20N2O
• 平均质量: 292.3749
• 单一同位素质量: 292.15756327
• SMILES: c12[nH]c3c(c1CCNC2c1ccc(cc1)OC)cc(cc3)C
• Canonical SMILES: COc1ccc(cc1)C1NCCc2c1[nH]c1c2cc(cc1)C
• InChI: InChI=1S/C19H20N2O/c1-12-3-8-17-16(11-12)15-9-10-20-18(19(15)21-17)13-4-6-14(22-2)7-5-13/h3-8,11,18,20-21H,9-10H2,1-2H3
• InChIKey: VFUYROFTDOIHPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-6-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-(4-methoxyphenyl)-6-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-(4-methoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

登记号

• PubChem SID: 162216648
• PubChem CID: 3967604

理论计算性质

• Acid pKa: 16.510162
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0516124
• LogD (pH = 7.4): 2.76624
• Log P: 3.7302365
• 摩尔折射率: 89.3668 cm^3
• 极化性: 35.726357 Å^3
• 极化表面积: 37.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true