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

• ChemBase编号: 749321
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: N1(c2nc(C#N)ccc2)CC(CN(C)C)COCC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCOCC(C1)CN(C)C
• InChI: InChI=1S/C14H20N4O/c1-17(2)9-12-10-18(6-7-19-11-12)14-5-3-4-13(8-15)16-14/h3-5,12H,6-7,9-11H2,1-2H3
• InChIKey: RGPIRARUBIFYDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7774189
• LogD (pH = 7.4): -0.35980272
• Log P: 1.5539513
• 摩尔折射率: 75.6438 cm^3
• 极化性: 28.628305 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: 0.32
• LOG S: -0.63
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 3