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

• ChemBase编号: 551339
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(c2nc(no2)CN2CCOCC2)nnn(c1)C1CCCCCC1
• Canonical SMILES: C1CCCC(CC1)n1nnc(c1)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C16H24N6O2/c1-2-4-6-13(5-3-1)22-11-14(18-20-22)16-17-15(19-24-16)12-21-7-9-23-10-8-21/h11,13H,1-10,12H2
• InChIKey: DGTLHJDNIBGOBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(1-cycloheptyl-1H-1,2,3-triazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[5-(1-cycloheptyl-1,2,3-triazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholine
• 别名: 4-{[5-(1-cycloheptyl-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): 2.2496824
• LogD (pH = 7.4): 2.2973304
• Log P: 2.297973
• 摩尔折射率: 111.4072 cm^3
• 极化性: 34.488316 Å^3
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 4
• 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: -2.25
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 4