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

• ChemBase编号: 432625
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(nc(on1)CN1CCOCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H21N3O2/c1-3-7-16(8-4-1)19(17-9-5-2-6-10-17)20-21-18(25-22-20)15-23-11-13-24-14-12-23/h1-10,19H,11-15H2
• InChIKey: YNRPPFIZMRRHHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.534327
• LogD (pH = 7.4): 3.6102784
• Log P: 3.611338
• 摩尔折射率: 97.6341 cm^3
• 极化性: 37.070568 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.35
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5