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

• ChemBase编号: 664778
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C14H18N4O2S/c1-3-5-12-15-10(8-21-12)14(19)18-7-4-6-11(18)13-9(2)16-20-17-13/h8,11H,3-7H2,1-2H3
• InChIKey: FCIJIBYNOUUYIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]-1,2,5-oxadiazole
• IUPAC传统名: 3-methyl-4-[1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]-1,2,5-oxadiazole
• 别名: 3-methyl-4-{1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]pyrrolidin-2-yl}-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): 1.7279626
• LogD (pH = 7.4): 1.7279648
• Log P: 1.7279648
• 摩尔折射率: 79.7736 cm^3
• 极化性: 29.612326 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: 2.17
• LOG S: -3.29
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4