N-(2-methoxyethyl)-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine

• ChemBase编号: 124958
• 分子式: C16H22N2O
• 平均质量: 258.35868
• 单一同位素质量: 258.17321333
• SMILES: c12[nH]c3c(c1CCCC2NCCOC)cc(cc3)C
• Canonical SMILES: COCCNC1CCCc2c1[nH]c1c2cc(cc1)C
• InChI: InChI=1S/C16H22N2O/c1-11-6-7-14-13(10-11)12-4-3-5-15(16(12)18-14)17-8-9-19-2/h6-7,10,15,17-18H,3-5,8-9H2,1-2H3
• InChIKey: PWYOIRHXWNQOEO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162219311
• PubChem CID: 52997066

理论计算性质

• Acid pKa: 16.767012
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.040858816
• LogD (pH = 7.4): 1.4173144
• Log P: 3.0055966
• 摩尔折射率: 78.5365 cm^3
• 极化性: 31.64956 Å^3
• 极化表面积: 37.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true