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

• ChemBase编号: 825692
• 分子式: C24H23N3O3
• 平均质量: 401.45772
• 单一同位素质量: 401.17394161
• SMILES: n1c(onc1COc1ccccc1)CN(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: CN(Cc1onc(n1)COc1ccccc1)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C24H23N3O3/c1-27(16-19-12-14-22(15-13-19)29-21-10-6-3-7-11-21)17-24-25-23(26-30-24)18-28-20-8-4-2-5-9-20/h2-15H,16-18H2,1H3
• InChIKey: FJGNVLFWLRQBDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.224047
• LogD (pH = 7.4): 5.041452
• Log P: 5.0734754
• 摩尔折射率: 115.9837 cm^3
• 极化性: 44.515427 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.88
• LOG S: -3.74
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 9