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

• ChemBase编号: 726547
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: n1c(onc1COc1ccccc1)CN(Cc1ccccc1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN(Cc1onc(n1)COc1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C25H25N3O2/c1-4-10-21(11-5-1)16-17-28(18-22-12-6-2-7-13-22)19-25-26-24(27-30-25)20-29-23-14-8-3-9-15-23/h1-15H,16-20H2
• InChIKey: OACNCTFLGIDWLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 4.88
• LOG S: -3.53
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 5

JChem

• LogD (pH = 5.5): 3.989168
• LogD (pH = 7.4): 5.433972
• Log P: 5.618124
• 摩尔折射率: 119.1105 cm^3
• 极化性: 45.56275 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0