3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 404050
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H16N4O2/c19-14(13-9-3-1-2-4-12(9)20-17-13)18-6-5-10-11(7-18)16-8-15-10/h8H,1-7H2,(H,15,16)
• InChIKey: HCPIUMHYFXEODH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 5-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12547687
• LogD (pH = 7.4): 0.6399831
• Log P: 0.656645
• 摩尔折射率: 73.8562 cm^3
• 极化性: 26.90417 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.05
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 1