2-oxo-1-phenyl-1H,2H,3H,4H,5H,6H-[1,4]diazepino[6,5-b]indole-4-carbaldehyde

• ChemBase编号: 196516
• 分子式: C18H15N3O2
• 平均质量: 305.3306
• 单一同位素质量: 305.11642674
• SMILES: c12c([nH]c3c2cccc3)CN(CC(=O)N1c1ccccc1)C=O
• Canonical SMILES: O=CN1CC(=O)N(c2c(C1)[nH]c1c2cccc1)c1ccccc1
• InChI: InChI=1S/C18H15N3O2/c22-12-20-10-16-18(14-8-4-5-9-15(14)19-16)21(17(23)11-20)13-6-2-1-3-7-13/h1-9,12,19H,10-11H2
• InChIKey: HWSMDJRVANESDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-1-phenyl-1H,2H,3H,4H,5H,6H-[1,4]diazepino[6,5-b]indole-4-carbaldehyde
• IUPAC传统名: 2-oxo-1-phenyl-3H,5H,6H-[1,4]diazepino[6,5-b]indole-4-carbaldehyde

登记号

• PubChem SID: 164252426
• PubChem CID: 755061

理论计算性质

• Acid pKa: 13.792193
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5726652
• LogD (pH = 7.4): 1.5726651
• Log P: 1.5726652
• 摩尔折射率: 86.5428 cm^3
• 极化性: 34.155888 Å^3
• 极化表面积: 56.41 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

• 简要说明: Syn/Anti (4:1)
• 分类: Derivatives & analogs of Natural Compounds