1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-N-[(4-methylphenyl)methyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 384041
• 分子式: C26H25FN4O3
• 平均质量: 460.5001032
• 单一同位素质量: 460.1910689
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCc1ccc(cc1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H25FN4O3/c1-17-3-5-18(6-4-17)13-28-26(33)22-11-21(30-24(32)15-34-2)12-23-25(22)31(16-29-23)14-19-7-9-20(27)10-8-19/h3-12,16H,13-15H2,1-2H3,(H,28,33)(H,30,32)
• InChIKey: YSKVSALZIVWCGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-N-[(4-methylphenyl)methyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-6-(2-methoxyacetamido)-N-[(4-methylphenyl)methyl]-1,3-benzodiazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-5-[(methoxyacetyl)amino]-N-(4-methylbenzyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.372204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6612947
• LogD (pH = 7.4): 3.7252524
• Log P: 3.7261548
• 摩尔折射率: 129.6395 cm^3
• 极化性: 49.099846 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.53
• LOG S: -6.97
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7