2-{1-[(2-phenyl-1,3-oxazol-4-yl)methyl]azetidin-3-yl}pyridine

• ChemBase编号: 419490
• 分子式: C18H17N3O
• 平均质量: 291.34708
• 单一同位素质量: 291.13716218
• SMILES: n1c(occ1CN1CC(C1)c1ncccc1)c1ccccc1
• Canonical SMILES: c1ccc(nc1)C1CN(C1)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C18H17N3O/c1-2-6-14(7-3-1)18-20-16(13-22-18)12-21-10-15(11-21)17-8-4-5-9-19-17/h1-9,13,15H,10-12H2
• InChIKey: UJQXEFVGTRSEMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2719972
• LogD (pH = 7.4): 2.476322
• Log P: 2.5688536
• 摩尔折射率: 94.6103 cm^3
• 极化性: 33.379326 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -0.66
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4