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

• ChemBase编号: 608924
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(nc(on1)CN(C1CCOC1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(C1COCC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-24(18-12-13-25-15-18)14-19-22-21(23-26-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18,20H,12-15H2,1H3
• InChIKey: CXUSBRNALXYJQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8624883
• LogD (pH = 7.4): 3.71023
• Log P: 3.7451038
• 摩尔折射率: 102.1697 cm^3
• 极化性: 38.913147 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.62
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6