2-{6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 552433
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC(CN(C)C)COCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCOCC(C1)CN(C)C)C
• InChI: InChI=1S/C16H24N4O/c1-12-7-13(2)18-16(15(12)8-17)20-5-6-21-11-14(10-20)9-19(3)4/h7,14H,5-6,9-11H2,1-4H3
• InChIKey: BAFNSEAFGZAGSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5616957
• LogD (pH = 7.4): -0.10143402
• Log P: 1.8128924
• 摩尔折射率: 85.6485 cm^3
• 极化性: 32.152443 Å^3
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -1.76
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 3