2-(2-fluorophenoxymethyl)-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 771351
• 分子式: C21H19FN4O3
• 平均质量: 394.3989632
• 单一同位素质量: 394.14411871
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)N(Cc1nc2c([nH]1)c(ccc2)C)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccccc1F)Cc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C21H19FN4O3/c1-13-6-5-8-15-20(13)25-18(23-15)10-26(2)21(27)16-11-29-19(24-16)12-28-17-9-4-3-7-14(17)22/h3-9,11H,10,12H2,1-2H3,(H,23,25)
• InChIKey: HDTBLNHWBOLACJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenoxymethyl)-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-fluorophenoxymethyl)-N-methyl-N-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-fluorophenoxy)methyl]-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.853679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.632078
• LogD (pH = 7.4): 2.9720004
• Log P: 2.9789693
• 摩尔折射率: 103.7777 cm^3
• 极化性: 40.290466 Å^3
• 极化表面积: 84.25 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: 1
• Log P: 1.48
• LOG S: -3.33
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6