6-{[1-(morpholin-4-yl)hex-5-en-2-yl]oxy}pyridine-2-carbonitrile

• ChemBase编号: 524677
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1c(OC(CN2CCOCC2)CCC=C)cccc1C#N
• Canonical SMILES: C=CCCC(Oc1cccc(n1)C#N)CN1CCOCC1
• InChI: InChI=1S/C16H21N3O2/c1-2-3-6-15(13-19-8-10-20-11-9-19)21-16-7-4-5-14(12-17)18-16/h2,4-5,7,15H,1,3,6,8-11,13H2
• InChIKey: WGDWYUYNNZNEFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(morpholin-4-yl)hex-5-en-2-yl]oxy}pyridine-2-carbonitrile
• IUPAC传统名: 6-{[1-(morpholin-4-yl)hex-5-en-2-yl]oxy}pyridine-2-carbonitrile
• 别名: 6-{[1-(morpholin-4-ylmethyl)pent-4-en-1-yl]oxy}pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4344141
• LogD (pH = 7.4): 2.6601787
• Log P: 2.758697
• 摩尔折射率: 81.3099 cm^3
• 极化性: 31.610977 Å^3
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.19
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 7