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

• ChemBase编号: 185601
• 分子式: C15H16N2O
• 平均质量: 240.30034
• 单一同位素质量: 240.12626314
• SMILES: c12c(c3c([nH]1)cccc3)CC/C(=C/N(C)C)/C2=O
• Canonical SMILES: CN(/C=C\1/CCc2c(C1=O)[nH]c1c2cccc1)C
• InChI: InChI=1S/C15H16N2O/c1-17(2)9-10-7-8-12-11-5-3-4-6-13(11)16-14(12)15(10)18/h3-6,9,16H,7-8H2,1-2H3/b10-9-
• InChIKey: WQOMNKDELFYTQR-KTKRTIGZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241511
• PubChem CID: 876470

理论计算性质

• Acid pKa: 13.503153
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4891942
• LogD (pH = 7.4): 2.30714
• Log P: 2.3392303
• 摩尔折射率: 73.3731 cm^3
• 极化性: 28.60728 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