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

• ChemBase编号: 835362
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(c2nc(no2)CN2CCOCC2)nnn(c1)CCCc1ccccc1
• Canonical SMILES: O1CCN(CC1)Cc1noc(n1)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C18H22N6O2/c1-2-5-15(6-3-1)7-4-8-24-13-16(20-22-24)18-19-17(21-26-18)14-23-9-11-25-12-10-23/h1-3,5-6,13H,4,7-12,14H2
• InChIKey: GYCHMQHLLHGULO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[1-(3-phenylpropyl)-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}methyl)morpholine
• 别名: 4-({5-[1-(3-phenylpropyl)-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): 2.5532267
• LogD (pH = 7.4): 2.6009681
• Log P: 2.6016119
• 摩尔折射率: 119.7606 cm^3
• 极化性: 37.347168 Å^3
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.41
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 7