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

• ChemBase编号: 583978
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)CCc2c(onc2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)CCc1c(C)noc1C
• InChI: InChI=1S/C20H22N4O3/c1-13-16(14(2)26-22-13)10-11-18(25)24-12-6-9-17(24)20-21-19(23-27-20)15-7-4-3-5-8-15/h3-5,7-8,17H,6,9-12H2,1-2H3
• InChIKey: WAXAGOAWAJXZHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 5-{1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-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): 3.1569674
• LogD (pH = 7.4): 3.1570208
• Log P: 3.1570213
• 摩尔折射率: 112.0185 cm^3
• 极化性: 38.20503 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.26
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5