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

• ChemBase编号: 539416
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(nc(on1)CN(C1CCOCC1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(C1CCOCC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-25(19-12-14-26-15-13-19)16-20-23-22(24-27-20)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19,21H,12-16H2,1H3
• InChIKey: CJGMKWFRMGEZMF-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-methyloxan-4-amine
• IUPAC传统名: N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyloxan-4-amine
• 别名: N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyltetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.950984
• LogD (pH = 7.4): 3.5326364
• Log P: 3.8181593
• 摩尔折射率: 107.0351 cm^3
• 极化性: 40.756096 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: 2.23
• LOG S: -3.07
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6