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

• ChemBase编号: 404926
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c1(nc(on1)CN(CC(=C)C)CC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)CC(=C)C
• InChI: InChI=1S/C22H25N3O/c1-4-25(15-17(2)3)16-20-23-22(24-26-20)21(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,21H,2,4,15-16H2,1,3H3
• InChIKey: ODBBUVMKAFEGDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.91551
• LogD (pH = 7.4): 5.125192
• Log P: 5.219249
• 摩尔折射率: 106.7529 cm^3
• 极化性: 40.57719 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: 4.3
• LOG S: -4.04
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7