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

• ChemBase编号: 606163
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1c(noc1CN(CCCC1OCCC1)C)c1c(C)cccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccc1C)CCCC1CCCO1
• InChI: InChI=1S/C18H25N3O2/c1-14-7-3-4-10-16(14)18-19-17(23-20-18)13-21(2)11-5-8-15-9-6-12-22-15/h3-4,7,10,15H,5-6,8-9,11-13H2,1-2H3
• InChIKey: VNQGGOZHCWWZRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.401615
• LogD (pH = 7.4): 3.1197069
• Log P: 3.6124668
• 摩尔折射率: 102.7608 cm^3
• 极化性: 35.5405 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.63
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7