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

• ChemBase编号: 508517
• 分子式: C25H25N3O
• 平均质量: 383.4855
• 单一同位素质量: 383.19976244
• SMILES: c1(nc(on1)CN(Cc1ccc(cc1)C)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)Cc1ccc(cc1)C
• InChI: InChI=1S/C25H25N3O/c1-19-13-15-20(16-14-19)17-28(2)18-23-26-25(27-29-23)24(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,24H,17-18H2,1-2H3
• InChIKey: UCGKBEZLXWPTQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0383477
• LogD (pH = 7.4): 6.071494
• Log P: 6.129577
• 摩尔折射率: 118.2134 cm^3
• 极化性: 44.820415 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: 4.87
• LOG S: -4.98
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7