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

• ChemBase编号: 352223
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: c1(nc(on1)CN(CCOc1ccccc1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)CCOc1ccccc1
• InChI: InChI=1S/C25H25N3O2/c1-28(17-18-29-22-15-9-4-10-16-22)19-23-26-25(27-30-23)24(20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-16,24H,17-19H2,1H3
• InChIKey: DNMWBKOWEBFOTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.475891
• LogD (pH = 7.4): 5.4527564
• Log P: 5.502573
• 摩尔折射率: 119.1118 cm^3
• 极化性: 45.554203 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 4.64
• LOG S: -4.55
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 9