2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4-methyl-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase编号: 682694
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: C1(C(=O)N2Cc3c([nH]cn3)CC2)Oc2c(N(C1)C)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)C1CN(C)c2c(O1)cccc2
• InChI: InChI=1S/C16H18N4O2/c1-19-9-15(22-14-5-3-2-4-13(14)19)16(21)20-7-6-11-12(8-20)18-10-17-11/h2-5,10,15H,6-9H2,1H3,(H,17,18)
• InChIKey: QJPVNURWFKYGNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.440533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.030199017
• LogD (pH = 7.4): 0.48443523
• Log P: 0.5011057
• 摩尔折射率: 82.769 cm^3
• 极化性: 31.205801 Å^3
• 极化表面积: 61.46 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: 3
• 质子供体: 1
• Log P: 0.3
• LOG S: -2.94
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 1