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

• ChemBase编号: 777954
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1(ncc(c1)CN(Cc1nc(no1)COC)CC)c1cc(ccc1)C
• Canonical SMILES: COCc1noc(n1)CN(Cc1cnn(c1)c1cccc(c1)C)CC
• InChI: InChI=1S/C18H23N5O2/c1-4-22(12-18-20-17(13-24-3)21-25-18)10-15-9-19-23(11-15)16-7-5-6-14(2)8-16/h5-9,11H,4,10,12-13H2,1-3H3
• InChIKey: OZNNTIHIRYLERK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1682844
• LogD (pH = 7.4): 2.7292933
• Log P: 2.744168
• 摩尔折射率: 98.3857 cm^3
• 极化性: 37.131115 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.88
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 8