2-(3-fluorophenoxymethyl)-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 857165
• 分子式: C20H17FN4O3
• 平均质量: 380.3723832
• 单一同位素质量: 380.12846864
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NCc1nc2c([nH]1)cccc2C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H17FN4O3/c1-12-4-2-7-15-19(12)25-17(23-15)9-22-20(26)16-10-28-18(24-16)11-27-14-6-3-5-13(21)8-14/h2-8,10H,9,11H2,1H3,(H,22,26)(H,23,25)
• InChIKey: FFRUSESEMJRQJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.756254
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5240269
• LogD (pH = 7.4): 2.7513437
• Log P: 2.7552934
• 摩尔折射率: 98.881 cm^3
• 极化性: 38.455902 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.68
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6