N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 352973
• 分子式: C15H15FN4O3
• 平均质量: 318.3030032
• 单一同位素质量: 318.11281858
• SMILES: c1(nonc1C)C(=O)NCC1ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1=NOC(C1)CNC(=O)c1nonc1C
• InChI: InChI=1S/C15H15FN4O3/c1-9-14(20-23-18-9)15(21)17-8-13-7-12(19-22-13)6-10-2-4-11(16)5-3-10/h2-5,13H,6-8H2,1H3,(H,17,21)
• InChIKey: FEVGPBIFSUOQDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
• 别名: N-{[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-4-methyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.662923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4503031
• LogD (pH = 7.4): 1.4509444
• Log P: 1.4509739
• 摩尔折射率: 79.9018 cm^3
• 极化性: 29.377947 Å^3
• 极化表面积: 89.61 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: 6
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.01
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5