benzyl({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine

• ChemBase编号: 703686
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: n1c(noc1CN(Cc1ccccc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C18H19N3O2/c1-21(12-14-6-4-3-5-7-14)13-17-19-18(20-23-17)15-8-10-16(22-2)11-9-15/h3-11H,12-13H2,1-2H3
• InChIKey: WZYJKOOTMLVTPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• IUPAC传统名: benzyl({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• 别名: N-benzyl-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2388523
• LogD (pH = 7.4): 3.6231673
• Log P: 3.7770996
• 摩尔折射率: 101.0307 cm^3
• 极化性: 34.876297 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.24
• LOG S: -2.07
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5