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

• ChemBase编号: 684196
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1c(noc1C)CN(Cc1c(n2nccc2)ccc(c1)OC)C
• Canonical SMILES: COc1ccc(c(c1)CN(Cc1noc(n1)C)C)n1cccn1
• InChI: InChI=1S/C16H19N5O2/c1-12-18-16(19-23-12)11-20(2)10-13-9-14(22-3)5-6-15(13)21-8-4-7-17-21/h4-9H,10-11H2,1-3H3
• InChIKey: NOVRWYDYFIJSFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5381329
• LogD (pH = 7.4): 1.9201815
• Log P: 1.9280628
• 摩尔折射率: 88.6057 cm^3
• 极化性: 33.435078 Å^3
• 极化表面积: 69.21 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: 1.65
• LOG S: -1.89
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 6