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

• ChemBase编号: 793002
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(c2nc(no2)CN2CCOCC2)nnn(c1)CCc1ccccc1
• Canonical SMILES: O1CCN(CC1)Cc1noc(n1)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C17H20N6O2/c1-2-4-14(5-3-1)6-7-23-12-15(19-21-23)17-18-16(20-25-17)13-22-8-10-24-11-9-22/h1-5,12H,6-11,13H2
• InChIKey: USEHHURUXMCKNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1329966
• LogD (pH = 7.4): 2.180729
• Log P: 2.1813726
• 摩尔折射率: 115.1596 cm^3
• 极化性: 35.508938 Å^3
• 极化表面积: 82.1 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: 7
• 质子供体: 0
• Log P: 1.48
• LOG S: -1.94
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 6