4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-1,4-oxazepane

• ChemBase编号: 759617
• 分子式: C12H18N4O2
• 平均质量: 250.29692
• 单一同位素质量: 250.14297584
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCCOCC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCOCCC1
• InChI: InChI=1S/C12H18N4O2/c17-12(16-4-1-6-18-7-5-16)11-10-9(2-3-13-11)14-8-15-10/h8,11,13H,1-7H2,(H,14,15)
• InChIKey: DMPCAXLQCYGIFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.888797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.566384
• LogD (pH = 7.4): -1.403844
• Log P: -1.2980285
• 摩尔折射率: 66.5717 cm^3
• 极化性: 25.6415 Å^3
• 极化表面积: 70.25 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: 2
• Log P: -1.59
• LOG S: -0.98
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 1