4-(6-hydroxy-1,4-oxazepan-4-yl)-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 335867
• 分子式: C12H15N3O3
• 平均质量: 249.2658
• 单一同位素质量: 249.11134136
• SMILES: c1(c(N2CC(O)COCC2)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCOCC(C1)O
• InChI: InChI=1S/C12H15N3O3/c1-17-12-10(6-13)11(2-3-14-12)15-4-5-18-8-9(16)7-15/h2-3,9,16H,4-5,7-8H2,1H3
• InChIKey: ZILXKTXZYAYOJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-hydroxy-1,4-oxazepan-4-yl)-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-(6-hydroxy-1,4-oxazepan-4-yl)-2-methoxypyridine-3-carbonitrile
• 别名: 4-(6-hydroxy-1,4-oxazepan-4-yl)-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.083911
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.30578712
• LogD (pH = 7.4): 0.30764052
• Log P: 0.3076643
• 摩尔折射率: 65.865 cm^3
• 极化性: 24.77148 Å^3
• 极化表面积: 78.61 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: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -1.57
• 极化表面积: 78.61 Å^2
• 可自由旋转的化学键: 2