3-(dimethyl-1,2-oxazol-4-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 704732
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N1(C(=O)CCc2c(onc2C)C)C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)CCc1c(C)noc1C
• InChI: InChI=1S/C17H21N3O2/c1-12-14(13(2)22-19-12)8-9-17(21)20-11-5-7-16(20)15-6-3-4-10-18-15/h3-4,6,10,16H,5,7-9,11H2,1-2H3
• InChIKey: LOWLFCUATCGZFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 2-{1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-2-pyrrolidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5831486
• LogD (pH = 7.4): 1.597292
• Log P: 1.5974755
• 摩尔折射率: 83.9852 cm^3
• 极化性: 31.905876 Å^3
• 极化表面积: 59.23 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: 1.25
• LOG S: -1.15
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4