N-[(2,6-difluoro-3-methylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 382532
• 分子式: C26H23F3N4O3
• 平均质量: 496.4810296
• 单一同位素质量: 496.17222528
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)NCc1c(c(ccc1F)C)F
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCc1c(F)ccc(c1F)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H23F3N4O3/c1-15-3-8-21(28)20(24(15)29)11-30-26(35)19-9-18(32-23(34)13-36-2)10-22-25(19)33(14-31-22)12-16-4-6-17(27)7-5-16/h3-10,14H,11-13H2,1-2H3,(H,30,35)(H,32,34)
• InChIKey: VVHMIAZIRHIRJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.341227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9467185
• LogD (pH = 7.4): 4.0106564
• Log P: 4.0115585
• 摩尔折射率: 130.0723 cm^3
• 极化性: 48.508476 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: 4.82
• LOG S: -7.3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7