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

• ChemBase编号: 680634
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: n1c(cc(o1)CN1CC(C1)c1ccncc1)c1ncccc1
• Canonical SMILES: n1ccc(cc1)C1CN(C1)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C17H16N4O/c1-2-6-19-16(3-1)17-9-15(22-20-17)12-21-10-14(11-21)13-4-7-18-8-5-13/h1-9,14H,10-12H2
• InChIKey: HXQNJNGPVKGVSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36163586
• LogD (pH = 7.4): 1.304486
• Log P: 1.6843326
• 摩尔折射率: 83.4064 cm^3
• 极化性: 33.16332 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: -0.11
• LOG S: 0.53
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4