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

• ChemBase编号: 457833
• 分子式: C25H25N3O
• 平均质量: 383.4855
• 单一同位素质量: 383.19976244
• SMILES: c1(nc(on1)CN(CCc1ccccc1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C25H25N3O/c1-28(18-17-20-11-5-2-6-12-20)19-23-26-25(27-29-23)24(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,24H,17-19H2,1H3
• InChIKey: HVIBICKBYQDNBC-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-phenylethyl)amine
• IUPAC传统名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(2-phenylethyl)amine
• 别名: N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2-phenylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1880817
• LogD (pH = 7.4): 5.686718
• Log P: 5.90407
• 摩尔折射率: 117.9272 cm^3
• 极化性: 44.823586 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: 4.7
• LOG S: -5.04
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 8