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

• ChemBase编号: 690527
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c(OC(CN2CCCOCC2)CCC=C)cccc1C#N
• Canonical SMILES: C=CCCC(Oc1cccc(n1)C#N)CN1CCOCCC1
• InChI: InChI=1S/C17H23N3O2/c1-2-3-7-16(14-20-9-5-11-21-12-10-20)22-17-8-4-6-15(13-18)19-17/h2,4,6,8,16H,1,3,5,7,9-12,14H2
• InChIKey: RLALCOLNXWHYEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(1,4-oxazepan-4-yl)hex-5-en-2-yl]oxy}pyridine-2-carbonitrile
• IUPAC传统名: 6-{[1-(1,4-oxazepan-4-yl)hex-5-en-2-yl]oxy}pyridine-2-carbonitrile
• 别名: 6-{[1-(1,4-oxazepan-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): 0.14346597
• LogD (pH = 7.4): 1.9170897
• Log P: 2.8186567
• 摩尔折射率: 86.1753 cm^3
• 极化性: 33.452293 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: 3.21
• LOG S: -3.4
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 7