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

• ChemBase编号: 735161
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ccccc3)CCC2)c(nc(s1)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N1CCCC1c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H20N4O2S/c1-3-15-20-12(2)16(26-15)19(24)23-11-7-10-14(23)18-21-17(22-25-18)13-8-5-4-6-9-13/h4-6,8-9,14H,3,7,10-11H2,1-2H3
• InChIKey: ZMNIZSCEMXPDSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• 别名: 5-{1-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-2-pyrrolidinyl}-3-phenyl-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): 3.6552384
• LogD (pH = 7.4): 3.6553068
• Log P: 3.6553075
• 摩尔折射率: 110.8345 cm^3
• 极化性: 37.95599 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: 2.38
• LOG S: -3.92
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4