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

• ChemBase编号: 394015
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(C(=O)N2C(c3nc(no3)C(C)C)CCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCC1c1onc(n1)C(C)C)C
• InChI: InChI=1S/C16H22N4O3/c1-5-12-17-10(4)13(22-12)16(21)20-8-6-7-11(20)15-18-14(9(2)3)19-23-15/h9,11H,5-8H2,1-4H3
• InChIKey: NVKPGZPFWRXCMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]-3-isopropyl-1,2,4-oxadiazole
• 别名: 5-{1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-2-pyrrolidinyl}-3-isopropyl-1,2,4-oxadiazole

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.55
• LOG S: -2.36
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.1155949
• LogD (pH = 7.4): 2.1155956
• Log P: 2.1155956
• 摩尔折射率: 84.8436 cm^3
• 极化性: 31.404778 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
• 质子受体: 4