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

• ChemBase编号: 694193
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CCc2c(onc2C)C)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1C(=O)CCc1c(C)noc1C)C
• InChI: InChI=1S/C17H24N4O3/c1-10(2)16-18-17(24-20-16)14-6-5-9-21(14)15(22)8-7-13-11(3)19-23-12(13)4/h10,14H,5-9H2,1-4H3
• InChIKey: MFTWADHCVCVXDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{2-[3-(propan-2-yl)-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-isopropyl-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-isopropyl-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): 2.4992592
• LogD (pH = 7.4): 2.4993126
• Log P: 2.499313
• 摩尔折射率: 90.4332 cm^3
• 极化性: 33.42867 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: 1.17
• LOG S: -2.62
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5