ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}){[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 518373
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(onc1COC)CN(Cc1cc(Cn2nccc2)ccc1)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1cccc(c1)Cn1cccn1)CC
• InChI: InChI=1S/C18H23N5O2/c1-3-22(13-18-20-17(14-24-2)21-25-18)11-15-6-4-7-16(10-15)12-23-9-5-8-19-23/h4-10H,3,11-14H2,1-2H3
• InChIKey: LYICYKZOQQZIKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}){[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}){[3-(pyrazol-1-ylmethyl)phenyl]methyl}amine
• 别名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-[3-(1H-pyrazol-1-ylmethyl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1179961
• LogD (pH = 7.4): 2.2438803
• Log P: 2.3186262
• 摩尔折射率: 108.4988 cm^3
• 极化性: 36.45933 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.78
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 9