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

• ChemBase编号: 450299
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12c(noc2CCN(c2cc(N3CCOCC3)ncn2)C1)c1ccccc1
• Canonical SMILES: O1CCN(CC1)c1ncnc(c1)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-2-4-15(5-3-1)20-16-13-25(7-6-17(16)27-23-20)19-12-18(21-14-22-19)24-8-10-26-11-9-24/h1-5,12,14H,6-11,13H2
• InChIKey: PJVRAAAHWFENHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8353373
• LogD (pH = 7.4): 2.989489
• Log P: 3.0895202
• 摩尔折射率: 105.3973 cm^3
• 极化性: 39.37903 Å^3
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.12
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 3