2-[1-(5-phenyl-1,2-oxazole-3-carbonyl)azetidin-3-yl]pyridine

• ChemBase编号: 505421
• 分子式: C18H15N3O2
• 平均质量: 305.3306
• 单一同位素质量: 305.11642674
• SMILES: c1(C(=O)N2CC(C2)c2ncccc2)noc(c1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C18H15N3O2/c22-18(21-11-14(12-21)15-8-4-5-9-19-15)16-10-17(23-20-16)13-6-2-1-3-7-13/h1-10,14H,11-12H2
• InChIKey: OLBBQKBJPWDHFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-phenyl-1,2-oxazole-3-carbonyl)azetidin-3-yl]pyridine
• IUPAC传统名: 2-[1-(5-phenyl-1,2-oxazole-3-carbonyl)azetidin-3-yl]pyridine
• 别名: 2-{1-[(5-phenyl-3-isoxazolyl)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): 2.1619644
• LogD (pH = 7.4): 2.1945057
• Log P: 2.194938
• 摩尔折射率: 85.7343 cm^3
• 极化性: 33.59872 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: 0.24
• LOG S: -1.64
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3