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

• ChemBase编号: 862673
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1c(noc1CCc1nc(no1)CN1CCOCC1)c1ccccc1
• Canonical SMILES: O1CCN(CC1)Cc1noc(n1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H19N5O3/c1-2-4-13(5-3-1)17-19-16(25-21-17)7-6-15-18-14(20-24-15)12-22-8-10-23-11-9-22/h1-5H,6-12H2
• InChIKey: LAHGZRIZZUQHHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)morpholine
• 别名: 4-({5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-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): 2.4373703
• LogD (pH = 7.4): 2.4551861
• Log P: 2.455418
• 摩尔折射率: 103.0182 cm^3
• 极化性: 34.67979 Å^3
• 极化表面积: 90.31 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: 8
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.45
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6