3-(1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}azetidin-3-yl)pyridine

• ChemBase编号: 561203
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: n1c(cc(o1)CN1CC(C1)c1cnccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)CN1CC(C1)c1cccnc1
• InChI: InChI=1S/C19H19N3O/c1-14-4-6-15(7-5-14)19-9-18(23-21-19)13-22-11-17(12-22)16-3-2-8-20-10-16/h2-10,17H,11-13H2,1H3
• InChIKey: NOYYIFCCFSUWOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}azetidin-3-yl)pyridine
• IUPAC传统名: 3-(1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}azetidin-3-yl)pyridine
• 别名: 3-(1-{[3-(4-methylphenyl)-5-isoxazolyl]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): 0.9078554
• LogD (pH = 7.4): 2.6012888
• Log P: 3.029576
• 摩尔折射率: 90.9765 cm^3
• 极化性: 35.840508 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: 1.7
• LOG S: -0.57
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4