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

• ChemBase编号: 537621
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: N#Cc1ncc(OC(CN2CCN(CCC2)C)CCC=C)cc1
• Canonical SMILES: C=CCCC(Oc1ccc(nc1)C#N)CN1CCCN(CC1)C
• InChI: InChI=1S/C18H26N4O/c1-3-4-6-18(15-22-10-5-9-21(2)11-12-22)23-17-8-7-16(13-19)20-14-17/h3,7-8,14,18H,1,4-6,9-12,15H2,2H3
• InChIKey: YZWCXPDTRIADQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(4-methyl-1,4-diazepan-1-yl)hex-5-en-2-yl]oxy}pyridine-2-carbonitrile
• IUPAC传统名: 5-{[1-(4-methyl-1,4-diazepan-1-yl)hex-5-en-2-yl]oxy}pyridine-2-carbonitrile
• 别名: 5-({1-[(4-methyl-1,4-diazepan-1-yl)methyl]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): -1.1710092
• LogD (pH = 7.4): 0.43395543
• Log P: 2.2898192
• 摩尔折射率: 92.8374 cm^3
• 极化性: 36.13202 Å^3
• 极化表面积: 52.39 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: 2.61
• LOG S: -2.98
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 7