9-acetyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

• ChemBase编号: 6258
• 分子式: C14H13NO2
• 平均质量: 227.25852
• 单一同位素质量: 227.09462866
• SMILES: C1CCc2c(n(C(=O)C)c3c2cccc3)C1=O
• Canonical SMILES: O=C1CCCc2c1n(C(=O)C)c1c2cccc1
• InChI: InChI=1S/C14H13NO2/c1-9(16)15-12-7-3-2-5-10(12)11-6-4-8-13(17)14(11)15/h2-3,5,7H,4,6,8H2,1H3
• InChIKey: MIGJEXKBUJPKJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-acetyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
• IUPAC传统名: 9-acetyl-3,4-dihydro-2H-carbazol-1-one
• 别名: 9-ACETYL-2,3,4,9-TETRAHYDRO-1H-CARBAZOL-1-ONE

登记号

• PubChem SID: 99445126; 160969683
• PubChem CID: 853608

理论计算性质

JChem

• Acid pKa: 15.906108
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6196969
• LogD (pH = 7.4): 1.6196969
• Log P: 1.6196969
• 摩尔折射率: 64.561 cm^3
• 极化性: 25.975842 Å^3
• 极化表面积: 39.07 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.7
• LOG S: -3.08
• 溶解度: 1.88e-01 g/l

详细说明

DrugBank - DB08655

Drug information: experimental