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

• ChemBase编号: 630341
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(C(=O)N2C(c3nc(no3)C(C)C)CCC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCC1c1onc(n1)C(C)C)C
• InChI: InChI=1S/C16H22N4O2S/c1-5-11-13(23-10(4)17-11)16(21)20-8-6-7-12(20)15-18-14(9(2)3)19-22-15/h9,12H,5-8H2,1-4H3
• InChIKey: AGNYKJKZVQWETQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-3-isopropyl-1,2,4-oxadiazole
• 别名: 5-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-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): 2.9975235
• LogD (pH = 7.4): 2.9975984
• Log P: 2.9975994
• 摩尔折射率: 89.2492 cm^3
• 极化性: 33.185356 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.28
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4