7-acetamido-1-[(4-fluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 399924
• 分子式: C28H24FN5O3
• 平均质量: 497.5202632
• 单一同位素质量: 497.18631787
• SMILES: n1(c2c(nc1)cc(C(=O)N(Cc1noc(c1)c1ccccc1)C)cc2NC(=O)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(cn2)Cc1ccc(cc1)F)C(=O)N(Cc1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C28H24FN5O3/c1-18(35)31-25-13-21(12-24-27(25)34(17-30-24)15-19-8-10-22(29)11-9-19)28(36)33(2)16-23-14-26(37-32-23)20-6-4-3-5-7-20/h3-14,17H,15-16H2,1-2H3,(H,31,35)
• InChIKey: GNDOQELLCJFZFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-acetamido-1-[(4-fluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-acetamido-1-[(4-fluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-1-(4-fluorobenzyl)-N-methyl-N-[(5-phenyl-3-isoxazolyl)methyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.4457445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.543902
• LogD (pH = 7.4): 3.62264
• Log P: 3.6237748
• 摩尔折射率: 138.9751 cm^3
• 极化性: 53.575527 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.19
• LOG S: -7.56
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 7