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

• ChemBase编号: 769855
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12c(noc2CCN(C1)C(=O)CC(N1CCOCC1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1)CC(N1CCOCC1)C
• InChI: InChI=1S/C20H25N3O3/c1-15(22-9-11-25-12-10-22)13-19(24)23-8-7-18-17(14-23)20(21-26-18)16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3
• InChIKey: BAAGYPVTZASCCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18967661
• LogD (pH = 7.4): 1.3484473
• Log P: 1.5969319
• 摩尔折射率: 99.9973 cm^3
• 极化性: 39.482597 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.81
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4