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

• ChemBase编号: 341757
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)cc(no1)C(C)C
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1onc(c1)C(C)C
• InChI: InChI=1S/C14H18N4O3/c1-8(2)10-7-12(20-16-10)14(19)18-6-4-5-11(18)13-9(3)15-21-17-13/h7-8,11H,4-6H2,1-3H3
• InChIKey: HLUZOHXDHMLSOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]pyrrolidin-2-yl}-1,2,5-oxadiazole
• IUPAC传统名: 3-[1-(3-isopropyl-1,2-oxazole-5-carbonyl)pyrrolidin-2-yl]-4-methyl-1,2,5-oxadiazole
• 别名: 3-{1-[(3-isopropyl-5-isoxazolyl)carbonyl]-2-pyrrolidinyl}-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): 1.0745907
• LogD (pH = 7.4): 1.0745913
• Log P: 1.0745913
• 摩尔折射率: 76.381 cm^3
• 极化性: 27.832754 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.57
• LOG S: -2.14
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 3