3-(dimethyl-1,2-oxazol-4-yl)-1-[2-(3-methoxyphenyl)azetidin-1-yl]propan-1-one

• ChemBase编号: 522871
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: N1(C(CC1)c1cc(OC)ccc1)C(=O)CCc1c(onc1C)C
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C18H22N2O3/c1-12-16(13(2)23-19-12)7-8-18(21)20-10-9-17(20)14-5-4-6-15(11-14)22-3/h4-6,11,17H,7-10H2,1-3H3
• InChIKey: DWWBHIAAQOYFLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[2-(3-methoxyphenyl)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[2-(3-methoxyphenyl)azetidin-1-yl]propan-1-one
• 别名: 4-{3-[2-(3-methoxyphenyl)azetidin-1-yl]-3-oxopropyl}-3,5-dimethylisoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.906399
• LogD (pH = 7.4): 1.9064522
• Log P: 1.9064529
• 摩尔折射率: 88.4078 cm^3
• 极化性: 33.48071 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: 2.18
• LOG S: -3.35
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5