[(2,2-dimethyl-1-phenylcyclopropyl)methyl](methyl){[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 517702
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: C1(C(C1)(C)C)(CN(Cc1nc(no1)c1nccnc1)C)c1ccccc1
• Canonical SMILES: CN(CC1(CC1(C)C)c1ccccc1)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C20H23N5O/c1-19(2)13-20(19,15-7-5-4-6-8-15)14-25(3)12-17-23-18(24-26-17)16-11-21-9-10-22-16/h4-11H,12-14H2,1-3H3
• InChIKey: JKSVHABZUNAUEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyl-1-phenylcyclopropyl)methyl](methyl){[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(2,2-dimethyl-1-phenylcyclopropyl)methyl](methyl){[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(2,2-dimethyl-1-phenylcyclopropyl)-N-methyl-N-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.85347825
• LogD (pH = 7.4): 2.6015053
• Log P: 3.180796
• 摩尔折射率: 110.7279 cm^3
• 极化性: 38.98729 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.09
• LOG S: -2.64
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6