3-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methoxy)pyridine-2-carbonitrile

• ChemBase编号: 856995
• 分子式: C18H16N4O4
• 平均质量: 352.34404
• 单一同位素质量: 352.11715501
• SMILES: n1c(noc1COc1c(C#N)nccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)COc1cccnc1C#N
• InChI: InChI=1S/C18H16N4O4/c1-23-15-6-5-12(8-16(15)24-2)9-17-21-18(26-22-17)11-25-14-4-3-7-20-13(14)10-19/h3-8H,9,11H2,1-2H3
• InChIKey: WCHFWSIFQFXWMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methoxy)pyridine-2-carbonitrile
• IUPAC传统名: 3-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methoxy)pyridine-2-carbonitrile
• 别名: 3-{[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]methoxy}-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.4226737
• LogD (pH = 7.4): 2.422687
• Log P: 2.4226873
• 摩尔折射率: 92.5423 cm^3
• 极化性: 34.9405 Å^3
• 极化表面积: 103.29 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: 8
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.68
• 极化表面积: 103.29 Å^2
• 可自由旋转的化学键: 7