3-(3-chloro-1,2-oxazol-5-yl)-1-[3-(2-methylphenoxy)azetidin-1-yl]propan-1-one

• ChemBase编号: 837601
• 分子式: C16H17ClN2O3
• 平均质量: 320.77078
• 单一同位素质量: 320.09277009
• SMILES: N1(C(=O)CCc2cc(no2)Cl)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1C)CCc1onc(c1)Cl
• InChI: InChI=1S/C16H17ClN2O3/c1-11-4-2-3-5-14(11)21-13-9-19(10-13)16(20)7-6-12-8-15(17)18-22-12/h2-5,8,13H,6-7,9-10H2,1H3
• InChIKey: ZWKOREVZTZSRGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[3-(2-methylphenoxy)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[3-(2-methylphenoxy)azetidin-1-yl]propan-1-one
• 别名: 3-chloro-5-{3-[3-(2-methylphenoxy)-1-azetidinyl]-3-oxopropyl}isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6945462
• LogD (pH = 7.4): 2.6945462
• Log P: 2.6945462
• 摩尔折射率: 84.2164 cm^3
• 极化性: 31.887264 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.38
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5