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

• ChemBase编号: 497146
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(nc(no1)C)C1N(Cc2sc(nc2)c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1noc(n1)C1CCCN1Cc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C18H20N4OS/c1-12-6-3-4-7-15(12)18-19-10-14(24-18)11-22-9-5-8-16(22)17-20-13(2)21-23-17/h3-4,6-7,10,16H,5,8-9,11H2,1-2H3
• InChIKey: IQNANGOAIYFRPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-methyl-5-(1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazole
• 别名: 3-methyl-5-(1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}pyrrolidin-2-yl)-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): 2.609853
• LogD (pH = 7.4): 3.8779628
• Log P: 3.9885511
• 摩尔折射率: 106.2024 cm^3
• 极化性: 36.60997 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: 2.86
• LOG S: -3.12
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4