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

• ChemBase编号: 385397
• 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)c2ccncc2)cc(no1)c1ccccc1
• Canonical SMILES: O=C(c1onc(c1)c1ccccc1)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C18H15N3O2/c22-18(21-11-15(12-21)13-6-8-19-9-7-13)17-10-16(20-23-17)14-4-2-1-3-5-14/h1-10,15H,11-12H2
• InChIKey: YBWVEMPALDSFLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-phenyl-1,2-oxazole-5-carbonyl)azetidin-3-yl]pyridine
• IUPAC传统名: 4-[1-(3-phenyl-1,2-oxazole-5-carbonyl)azetidin-3-yl]pyridine
• 别名: 4-{1-[(3-phenyl-5-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): 1.7584208
• LogD (pH = 7.4): 1.8710487
• Log P: 1.8727504
• 摩尔折射率: 86.2644 cm^3
• 极化性: 33.594357 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: -0.26
• LOG S: -1.22
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3