5-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}-N,4-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 423444
• 分子式: C17H17FN4O2S
• 平均质量: 360.4058832
• 单一同位素质量: 360.10562502
• SMILES: c1(c2nc(C3(c4ccc(cc4)F)COCC3)no2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)c1onc(n1)C1(COCC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H17FN4O2S/c1-10-13(25-16(19-2)20-10)14-21-15(22-24-14)17(7-8-23-9-17)11-3-5-12(18)6-4-11/h3-6H,7-9H2,1-2H3,(H,19,20)
• InChIKey: AWDHFVVCJUARTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}-N,4-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}-N,4-dimethyl-1,3-thiazol-2-amine
• 别名: 5-{3-[3-(4-fluorophenyl)tetrahydro-3-furanyl]-1,2,4-oxadiazol-5-yl}-N,4-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.446692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2123237
• LogD (pH = 7.4): 3.212427
• Log P: 3.2124283
• 摩尔折射率: 114.9537 cm^3
• 极化性: 34.841576 Å^3
• 极化表面积: 73.07 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: 1
• Log P: 2.63
• LOG S: -4.07
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 4