N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(2-methyl-1H-imidazol-1-yl)propanamide

• ChemBase编号: 695536
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: n1(c(ncc1)C)C(C(=O)NCc1cc(no1)c1ccc(cc1)F)C
• Canonical SMILES: O=C(C(n1ccnc1C)C)NCc1onc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C17H17FN4O2/c1-11(22-8-7-19-12(22)2)17(23)20-10-15-9-16(21-24-15)13-3-5-14(18)6-4-13/h3-9,11H,10H2,1-2H3,(H,20,23)
• InChIKey: FJAQVTAOBYARNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(2-methyl-1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(2-methylimidazol-1-yl)propanamide
• 别名: N-{[3-(4-fluorophenyl)isoxazol-5-yl]methyl}-2-(2-methyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.224832
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.85026765
• LogD (pH = 7.4): 1.6405798
• Log P: 1.8497949
• 摩尔折射率: 86.5603 cm^3
• 极化性: 33.67645 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.92
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5