9-methyl-3-(oxiran-2-ylmethoxy)-9H-carbazole

• ChemBase编号: 173971
• 分子式: C16H15NO2
• 平均质量: 253.2958
• 单一同位素质量: 253.11027873
• SMILES: c12c(n(c3c1cc(cc3)OCC1OC1)C)cccc2
• Canonical SMILES: Cn1c2ccc(cc2c2c1cccc2)OCC1CO1
• InChI: InChI=1S/C16H15NO2/c1-17-15-5-3-2-4-13(15)14-8-11(6-7-16(14)17)18-9-12-10-19-12/h2-8,12H,9-10H2,1H3
• InChIKey: STQGTYIIPSLMQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-3-(oxiran-2-ylmethoxy)-9H-carbazole
• IUPAC传统名: 9-methyl-3-(oxiran-2-ylmethoxy)carbazole
• 别名: 9-Methyl-3-(oxiranylmethoxy)-9H-carbazole; 9-Methyl-3-(oxiran-2-ylmethoxy)-9H-carbazole

登记号

• PubChem SID: 164229881
• PubChem CID: 71750456

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.998157
• LogD (pH = 7.4): 2.998157
• Log P: 2.998157
• 摩尔折射率: 73.5768 cm^3
• 极化性: 31.041092 Å^3
• 极化表面积: 26.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M321060

Substituted N-Methylcarbazole. N-Methylcarbazole is a cocarcinogen present in tobacco smoke.

参考文献

• Baker, J.G., et al.: Br. J. Pharmacol., 144, 317 (2005)
• Sawa, M., et al.: Curr. Med. Chem., 13, 25 (2005)
• Ursino, M.G., Pharmacol. Res., 59, 221 (2005)