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

• ChemBase编号: 406272
• 分子式: C24H23N3O
• 平均质量: 369.45892
• 单一同位素质量: 369.18411237
• SMILES: c1(nc(on1)CN(Cc1ccccc1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C24H23N3O/c1-27(17-19-11-5-2-6-12-19)18-22-25-24(26-28-22)23(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,23H,17-18H2,1H3
• InChIKey: NLLRFTVMSPBYDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5898
• LogD (pH = 7.4): 5.578339
• Log P: 5.6297703
• 摩尔折射率: 113.1722 cm^3
• 极化性: 43.05432 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.37
• LOG S: -4.38
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7