2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 694884
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C14H19N3O2/c1-10-5-11(2)16-14(13(10)6-15)17-3-4-19-9-12(7-17)8-18/h5,12,18H,3-4,7-9H2,1-2H3
• InChIKey: DSKLAHOVFQYOGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.357804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0606626
• LogD (pH = 7.4): 1.1035699
• Log P: 1.1041459
• 摩尔折射率: 73.9217 cm^3
• 极化性: 27.577888 Å^3
• 极化表面积: 69.38 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: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.91
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 2