(2Z)-2-[(dimethylamino)methylidene]-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

• ChemBase编号: 185791
• 分子式: C16H18N2O
• 平均质量: 254.32692
• 单一同位素质量: 254.14191321
• SMILES: c12c(c3c([nH]1)ccc(c3)C)CC/C(=C/N(C)C)/C2=O
• Canonical SMILES: CN(/C=C\1/CCc2c(C1=O)[nH]c1c2cc(cc1)C)C
• InChI: InChI=1S/C16H18N2O/c1-10-4-7-14-13(8-10)12-6-5-11(9-18(2)3)16(19)15(12)17-14/h4,7-9,17H,5-6H2,1-3H3/b11-9-
• InChIKey: IYCQUTZPKUTYOB-LUAWRHEFSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(dimethylamino)methylidene]-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
• IUPAC传统名: (2Z)-2-[(dimethylamino)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one

登记号

• PubChem SID: 164241701
• PubChem CID: 1736401

理论计算性质

• Acid pKa: 13.73378
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.000947
• LogD (pH = 7.4): 2.8204226
• Log P: 2.8526518
• 摩尔折射率: 78.4143 cm^3
• 极化性: 30.372105 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 1
• 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