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

• ChemBase编号: 521278
• 分子式: C25H25N3O
• 平均质量: 383.4855
• 单一同位素质量: 383.19976244
• SMILES: c1(nc(on1)CN(Cc1ccccc1)CC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C25H25N3O/c1-2-28(18-20-12-6-3-7-13-20)19-23-26-25(27-29-23)24(21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,24H,2,18-19H2,1H3
• InChIKey: VPBFQUDRLOVQIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.698594
• LogD (pH = 7.4): 5.890088
• Log P: 5.9795547
• 摩尔折射率: 117.9208 cm^3
• 极化性: 44.900288 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.9
• LOG S: -4.75
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7