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

• ChemBase编号: 415801
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c1(nc(on1)CN(Cc1cn(nc1)C)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C18H23N5O4/c1-22(9-12-8-19-23(2)10-12)11-15-20-18(21-27-15)13-6-7-14(24-3)17(26-5)16(13)25-4/h6-8,10H,9,11H2,1-5H3
• InChIKey: WCOWAUSYQSSHJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.886401
• LogD (pH = 7.4): 1.6963071
• Log P: 1.727658
• 摩尔折射率: 122.8605 cm^3
• 极化性: 38.519676 Å^3
• 极化表面积: 87.67 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: 9
• 质子供体: 0
• Log P: 0.17
• LOG S: -1.62
• 极化表面积: 87.67 Å^2
• 可自由旋转的化学键: 5