3-[5-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1,3,4-oxadiazol-2-yl]pyridine

• ChemBase编号: 490513
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c12c(noc1CCN(C2)Cc1oc(nn1)c1cnccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc2c1CN(CC2)Cc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C20H17N5O2/c1-2-5-14(6-3-1)19-16-12-25(10-8-17(16)27-24-19)13-18-22-23-20(26-18)15-7-4-9-21-11-15/h1-7,9,11H,8,10,12-13H2
• InChIKey: OZARLTGFYWCKLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1,3,4-oxadiazol-2-yl]pyridine
• IUPAC传统名: 3-[5-({3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1,3,4-oxadiazol-2-yl]pyridine
• 别名: 3-phenyl-5-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.52166164
• LogD (pH = 7.4): 1.5695595
• Log P: 1.6296289
• 摩尔折射率: 111.9143 cm^3
• 极化性: 39.432518 Å^3
• 极化表面积: 81.08 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: 1.1
• LOG S: -1.75
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4