3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 706631
• 分子式: C19H21FN4O2S
• 平均质量: 388.4590432
• 单一同位素质量: 388.13692515
• SMILES: c1(nc(on1)CCC(=O)N(Cc1nc(sc1)C(C)C)C)c1c(F)cccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)CCc1onc(n1)c1ccccc1F
• InChI: InChI=1S/C19H21FN4O2S/c1-12(2)19-21-13(11-27-19)10-24(3)17(25)9-8-16-22-18(23-26-16)14-6-4-5-7-15(14)20/h4-7,11-12H,8-10H2,1-3H3
• InChIKey: IFVGRZLBOSXZPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylpropanamide
• 别名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.840609
• LogD (pH = 7.4): 3.8412013
• Log P: 3.8412087
• 摩尔折射率: 112.1921 cm^3
• 极化性: 38.669365 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.11
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7