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

• ChemBase编号: 567996
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2cc(no2)c2ncccc2)CCC1
• Canonical SMILES: c1ccc(nc1)c1noc(c1)CN1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H18N6O2/c1-3-9-21-15(6-1)17-12-14(27-24-17)13-26-11-5-8-18(26)20-23-19(25-28-20)16-7-2-4-10-22-16/h1-4,6-7,9-10,12,18H,5,8,11,13H2
• InChIKey: PMAHVBKAVFNFCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7580769
• LogD (pH = 7.4): 3.082854
• Log P: 3.212563
• 摩尔折射率: 112.8797 cm^3
• 极化性: 40.471313 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.55
• LOG S: -1.39
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5