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

• ChemBase编号: 703261
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1c(onc1C(C)C)C1N(C(=O)Cc2c(onc2C)C)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1C(=O)Cc1c(C)noc1C)C
• InChI: InChI=1S/C16H22N4O3/c1-9(2)15-17-16(23-19-15)13-6-5-7-20(13)14(21)8-12-10(3)18-22-11(12)4/h9,13H,5-8H2,1-4H3
• InChIKey: RJQXDNXQXMXFJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{2-[3-(propan-2-yl)-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-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
• 别名: 5-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-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): 2.0790265
• LogD (pH = 7.4): 2.0790734
• Log P: 2.0790741
• 摩尔折射率: 85.8322 cm^3
• 极化性: 31.599304 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: 0.71
• LOG S: -2.13
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4