methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})[(2,4,5-trimethylphenyl)methyl]amine

• ChemBase编号: 703504
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1c(noc1CN(Cc1cc(c(cc1C)C)C)C)c1ncccc1
• Canonical SMILES: CN(Cc1cc(C)c(cc1C)C)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H22N4O/c1-13-9-15(3)16(10-14(13)2)11-23(4)12-18-21-19(22-24-18)17-7-5-6-8-20-17/h5-10H,11-12H2,1-4H3
• InChIKey: FLNJZLLRLBDUPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})[(2,4,5-trimethylphenyl)methyl]amine
• IUPAC传统名: methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})[(2,4,5-trimethylphenyl)methyl]amine
• 别名: N-methyl-1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)-N-(2,4,5-trimethylbenzyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.906891
• LogD (pH = 7.4): 4.4073486
• Log P: 4.6259503
• 摩尔折射率: 107.1622 cm^3
• 极化性: 36.77286 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.44
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5