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

• ChemBase编号: 674679
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C2N(C(=O)CCc3nc(no3)c3ccccc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-13-19(14(2)26-22-13)16-9-6-12-24(16)18(25)11-10-17-21-20(23-27-17)15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-12H2,1-2H3
• InChIKey: HQPPTKRJYQURPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: 5-{3-[2-(3,5-dimethyl-4-isoxazolyl)-1-pyrrolidinyl]-3-oxopropyl}-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): 2.8135207
• LogD (pH = 7.4): 2.8135607
• Log P: 2.8135612
• 摩尔折射率: 112.0418 cm^3
• 极化性: 38.203896 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: 2.89
• LOG S: -4.34
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5