methyl[2-(4-methylphenoxy)ethyl]{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 373432
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1c(onc1COc1ccccc1)CN(CCOc1ccc(cc1)C)C
• Canonical SMILES: CN(Cc1onc(n1)COc1ccccc1)CCOc1ccc(cc1)C
• InChI: InChI=1S/C20H23N3O3/c1-16-8-10-18(11-9-16)24-13-12-23(2)14-20-21-19(22-26-20)15-25-17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3
• InChIKey: XJJOVXGBBGJRBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(4-methylphenoxy)ethyl]{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[2-(4-methylphenoxy)ethyl]{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-2-(4-methylphenoxy)-N-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9863803
• LogD (pH = 7.4): 3.9434092
• Log P: 3.990593
• 摩尔折射率: 100.7237 cm^3
• 极化性: 38.472237 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.55
• LOG S: -2.89
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 9