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

• ChemBase编号: 833519
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c12c(noc2CCN(C(=O)c2c(onc2C)C)C1)c1ccccc1
• Canonical SMILES: Cc1onc(c1C(=O)N1CCc2c(C1)c(no2)c1ccccc1)C
• InChI: InChI=1S/C18H17N3O3/c1-11-16(12(2)23-19-11)18(22)21-9-8-15-14(10-21)17(20-24-15)13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3
• InChIKey: JLRCJKCSYHZMQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1,2-oxazole
• 别名: 5-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-3-phenyl-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): 1.819988
• LogD (pH = 7.4): 1.8199974
• Log P: 1.8199975
• 摩尔折射率: 90.2293 cm^3
• 极化性: 34.000893 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.78
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 2