3-(dimethyl-1,2-oxazol-4-yl)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]propan-1-one

• ChemBase编号: 576033
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C(=O)CCc2c(onc2C)C)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)CCc1c(C)noc1C
• InChI: InChI=1S/C19H24N2O3/c1-12-6-5-7-13(2)19(12)23-16-10-21(11-16)18(22)9-8-17-14(3)20-24-15(17)4/h5-7,16H,8-11H2,1-4H3
• InChIKey: MQRKCRREQIGBHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]propan-1-one
• 别名: 4-{3-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-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): 2.9505298
• LogD (pH = 7.4): 2.950583
• Log P: 2.9505837
• 摩尔折射率: 93.1012 cm^3
• 极化性: 35.17345 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: 2.94
• LOG S: -4.11
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5