3-phenyl-5H,6H,7H,8H,9H-imidazo[1,5-a]azepine-1-carboxylic acid

• ChemBase编号: 255666
• 分子式: C15H16N2O2
• 平均质量: 256.29974
• 单一同位素质量: 256.12117776
• SMILES: c1(nc(n2c1CCCCC2)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nc(n2c1CCCCC2)c1ccccc1
• InChI: InChI=1S/C15H16N2O2/c18-15(19)13-12-9-5-2-6-10-17(12)14(16-13)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,18,19)
• InChIKey: UOFZDTQOLKIQKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-5H,6H,7H,8H,9H-imidazo[1,5-a]azepine-1-carboxylic acid
• IUPAC传统名: 3-phenyl-5H,6H,7H,8H,9H-imidazo[1,5-a]azepine-1-carboxylic acid
• 别名: 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylic acid

登记号

• MDL号: MFCD09971640
• PubChem SID: 164311576
• PubChem CID: 25342175

理论计算性质

• Acid pKa: 1.4633979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3652483
• LogD (pH = 7.4): 0.08994048
• Log P: 1.5903862
• 摩尔折射率: 83.0394 cm^3
• 极化性: 28.060837 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.024

产品相关信息

• 纯度: 95%