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

• ChemBase编号: 571514
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(nc(no1)c1ccncc1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O1CCN(CC1)C(c1onc(n1)c1ccncc1)c1cccnc1
• InChI: InChI=1S/C17H17N5O2/c1-2-14(12-19-5-1)15(22-8-10-23-11-9-22)17-20-16(21-24-17)13-3-6-18-7-4-13/h1-7,12,15H,8-11H2
• InChIKey: ODIAAMOOXFUCJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3072089
• LogD (pH = 7.4): 1.3866636
• Log P: 1.3877697
• 摩尔折射率: 99.0735 cm^3
• 极化性: 34.21195 Å^3
• 极化表面积: 77.17 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: 1.17
• LOG S: -0.25
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 4