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

• ChemBase编号: 627847
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: n1c(onc1C(C)C)C1N(Cc2nc(sc2)C)CCC1
• Canonical SMILES: Cc1scc(n1)CN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C14H20N4OS/c1-9(2)13-16-14(19-17-13)12-5-4-6-18(12)7-11-8-20-10(3)15-11/h8-9,12H,4-7H2,1-3H3
• InChIKey: GSOZNEAUBOXKEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-pyrrolidinyl}-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): 2.4483216
• LogD (pH = 7.4): 2.809311
• Log P: 2.81655
• 摩尔折射率: 79.3954 cm^3
• 极化性: 30.04624 Å^3
• 极化表面积: 55.05 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: 1.17
• LOG S: -1.32
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4