1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(4-methoxyphenyl)ethan-1-one

• ChemBase编号: 220806
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCc2c(C1)c1cc(OC)ccc1[nH]2
• InChI: InChI=1S/C21H22N2O3/c1-25-15-5-3-14(4-6-15)11-21(24)23-10-9-20-18(13-23)17-12-16(26-2)7-8-19(17)22-20/h3-8,12,22H,9-11,13H2,1-2H3
• InChIKey: QZGWKGKCKJZQGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(4-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(4-methoxyphenyl)ethanone

登记号

• PubChem SID: 164276716
• PubChem CID: 4839667

理论计算性质

• Acid pKa: 15.842881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4904842
• LogD (pH = 7.4): 2.4904845
• Log P: 2.4904845
• 摩尔折射率: 100.9042 cm^3
• 极化性: 39.848404 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4
• 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