3-[(diethylamino)methyl]-9-methyl-2,3,4,9-tetrahydro-1H-carbazol-4-one

• ChemBase编号: 192345
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: c12c(n(c3c1cccc3)C)CCC(C2=O)CN(CC)CC
• Canonical SMILES: CCN(CC1CCc2c(C1=O)c1ccccc1n2C)CC
• InChI: InChI=1S/C18H24N2O/c1-4-20(5-2)12-13-10-11-16-17(18(13)21)14-8-6-7-9-15(14)19(16)3/h6-9,13H,4-5,10-12H2,1-3H3
• InChIKey: WZSGZOWAGWFZKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(diethylamino)methyl]-9-methyl-2,3,4,9-tetrahydro-1H-carbazol-4-one
• IUPAC传统名: 3-[(diethylamino)methyl]-9-methyl-2,3-dihydro-1H-carbazol-4-one

登记号

• PubChem SID: 164248255
• PubChem CID: 559328

理论计算性质

• Acid pKa: 15.666269
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.18021727
• LogD (pH = 7.4): 1.3814518
• Log P: 3.052234
• 摩尔折射率: 87.9146 cm^3
• 极化性: 34.783596 Å^3
• 极化表面积: 25.24 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