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

• ChemBase编号: 784724
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: n1c(onc1C(C)C)C1N(C(=O)Cc2onc(c2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)Cc1onc(c1)C
• InChI: InChI=1S/C15H20N4O3/c1-9(2)14-16-15(22-18-14)12-5-4-6-19(12)13(20)8-11-7-10(3)17-21-11/h7,9,12H,4-6,8H2,1-3H3
• InChIKey: WQQCIBOENJDYSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 3-isopropyl-5-{1-[(3-methyl-5-isoxazolyl)acetyl]-2-pyrrolidinyl}-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): 1.7981718
• LogD (pH = 7.4): 1.7981765
• Log P: 1.7981765
• 摩尔折射率: 80.56 cm^3
• 极化性: 29.84645 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: 0.25
• LOG S: -2.94
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4