2-[6-hydroxy-4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 576431
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(C(=O)N2CC(CN(c3c(C#N)cccn3)CC2)O)noc(c1)C
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC(C1)O)C(=O)c1noc(c1)C
• InChI: InChI=1S/C16H17N5O3/c1-11-7-14(19-24-11)16(23)21-6-5-20(9-13(22)10-21)15-12(8-17)3-2-4-18-15/h2-4,7,13,22H,5-6,9-10H2,1H3
• InChIKey: LUSQDTKJAKPMPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-hydroxy-4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[6-hydroxy-4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
• 别名: 2-{6-hydroxy-4-[(5-methylisoxazol-3-yl)carbonyl]-1,4-diazepan-1-yl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.4799
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5611295
• LogD (pH = 7.4): 0.56197065
• Log P: 0.56198144
• 摩尔折射率: 87.5388 cm^3
• 极化性: 31.78804 Å^3
• 极化表面积: 106.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.8
• LOG S: -1.62
• 极化表面积: 106.49 Å^2
• 可自由旋转的化学键: 2