4-[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)azetidin-3-yl]pyridine

• ChemBase编号: 610920
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(C(=O)N2CC(C2)c2ccncc2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CC(C1)c1ccncc1)C
• InChI: InChI=1S/C15H17N3O2/c1-3-13-17-10(2)14(20-13)15(19)18-8-12(9-18)11-4-6-16-7-5-11/h4-7,12H,3,8-9H2,1-2H3
• InChIKey: AMBACXHYCOZYPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)azetidin-3-yl]pyridine
• IUPAC传统名: 4-[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)azetidin-3-yl]pyridine
• 别名: 4-{1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.25766128
• LogD (pH = 7.4): 0.37028968
• Log P: 0.3719914
• 摩尔折射率: 74.4267 cm^3
• 极化性: 28.032265 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: -0.95
• LOG S: -0.38
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3