N-benzyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine

• ChemBase编号: 311250
• 分子式: C20H22N2
• 平均质量: 290.40208
• 单一同位素质量: 290.17829871
• SMILES: c12[nH]c3c(c1CCCC2NCc1ccccc1)cc(cc3)C
• Canonical SMILES: Cc1ccc2c(c1)c1CCCC(c1[nH]2)NCc1ccccc1
• InChI: InChI=1S/C20H22N2/c1-14-10-11-18-17(12-14)16-8-5-9-19(20(16)22-18)21-13-15-6-3-2-4-7-15/h2-4,6-7,10-12,19,21-22H,5,8-9,13H2,1H3
• InChIKey: QFDFWFMCDCUQNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine
• IUPAC传统名: N-benzyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine
• 别名: N-benzyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine

登记号

• CAS号: 118498-98-9
• MDL号: MFCD01545293

理论计算性质

• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 1.7229437
• LogD (pH = 7.4): 3.1683354
• Log P: 4.7770452
• 摩尔折射率: 92.1056 cm^3
• 极化性: 36.96711 Å^3
• 极化表面积: 27.82 Å^2