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

• ChemBase编号: 666948
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(nc(on1)CN(CCOC)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COCCN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C20H23N3O2/c1-23(13-14-24-2)15-18-21-20(22-25-18)19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,19H,13-15H2,1-2H3
• InChIKey: LMTNIZRFJFBEKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(2-methoxyethyl)methylamine
• IUPAC传统名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(2-methoxyethyl)methylamine
• 别名: N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methoxy-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8672073
• LogD (pH = 7.4): 3.746756
• Log P: 3.7848637
• 摩尔折射率: 99.6031 cm^3
• 极化性: 37.801067 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.58
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7