3-methyl-4-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl}-1,2,5-oxadiazole

• ChemBase编号: 424155
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCCC1c1nonc1C)C
• InChI: InChI=1S/C15H20N4O3/c1-9(2)7-11-8-12(17-21-11)15(20)19-6-4-5-13(19)14-10(3)16-22-18-14/h8-9,13H,4-7H2,1-3H3
• InChIKey: PZILSILRPLPZED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl}-1,2,5-oxadiazole
• IUPAC传统名: 3-methyl-4-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl}-1,2,5-oxadiazole
• 别名: 3-{1-[(5-isobutylisoxazol-3-yl)carbonyl]pyrrolidin-2-yl}-4-methyl-1,2,5-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6192197
• LogD (pH = 7.4): 1.6192197
• Log P: 1.6192197
• 摩尔折射率: 81.1619 cm^3
• 极化性: 29.659058 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: 1.88
• LOG S: -3.03
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4