4-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-2-propylpyridine

• ChemBase编号: 665046
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c12c(noc2CCN(C1)C(=O)c1cc(ncc1)CCC)c1ccccc1
• Canonical SMILES: CCCc1nccc(c1)C(=O)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c1-2-6-17-13-16(9-11-22-17)21(25)24-12-10-19-18(14-24)20(23-26-19)15-7-4-3-5-8-15/h3-5,7-9,11,13H,2,6,10,12,14H2,1H3
• InChIKey: FZRVYHBUHJWJEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.174189
• LogD (pH = 7.4): 3.1832066
• Log P: 3.183323
• 摩尔折射率: 100.7086 cm^3
• 极化性: 39.03363 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.48
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4