2-(dimethyl-1,2-oxazol-4-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 421295
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)Cc2c(onc2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C19H20N4O3/c1-12-15(13(2)25-21-12)11-17(24)23-10-6-9-16(23)19-20-18(22-26-19)14-7-4-3-5-8-14/h3-5,7-8,16H,6,9-11H2,1-2H3
• InChIKey: VKEPVLRYUDOSRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
• 别名: 5-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-2-pyrrolidinyl}-3-phenyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7367346
• LogD (pH = 7.4): 2.7367816
• Log P: 2.736782
• 摩尔折射率: 107.4175 cm^3
• 极化性: 36.368282 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.77
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4