[3-(dimethyl-1,2-oxazol-4-yl)propyl]({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine

• ChemBase编号: 769458
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(noc1CNCCCc1c(onc1C)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)CNCCCc1c(C)noc1C
• InChI: InChI=1S/C18H22N4O2/c1-12-7-4-5-8-15(12)18-20-17(24-22-18)11-19-10-6-9-16-13(2)21-23-14(16)3/h4-5,7-8,19H,6,9-11H2,1-3H3
• InChIKey: DYBVOMNAPOYBTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(dimethyl-1,2-oxazol-4-yl)propyl]({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine
• IUPAC传统名: [3-(dimethyl-1,2-oxazol-4-yl)propyl]({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5053976
• LogD (pH = 7.4): 3.1718414
• Log P: 3.5800335
• 摩尔折射率: 104.8532 cm^3
• 极化性: 35.393948 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.13
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 7