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

• ChemBase编号: 487987
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N#Cc1cc(ncc1)OC(CN1CCCOCC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccc(c1)C#N)CN1CCOCCC1
• InChI: InChI=1S/C17H23N3O2/c1-2-3-5-16(14-20-8-4-10-21-11-9-20)22-17-12-15(13-18)6-7-19-17/h2,6-7,12,16H,1,3-5,8-11,14H2
• InChIKey: BOAITMZBDVRQNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.19472213
• LogD (pH = 7.4): 1.5793753
• Log P: 2.4328065
• 摩尔折射率: 86.5473 cm^3
• 极化性: 33.44607 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: 3.1
• LOG S: -3.3
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 7