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

• ChemBase编号: 349469
• 分子式: C26H24F2N4O3
• 平均质量: 478.4905664
• 单一同位素质量: 478.18164709
• SMILES: n1c2c(c(NC(=O)COC)cc(C(=O)NCc3c(cc(cc3)F)F)c2)n(c1)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)NCc1ccc(cc1F)F
• InChI: InChI=1S/C26H24F2N4O3/c1-35-15-24(33)31-23-12-19(26(34)29-14-18-7-8-20(27)13-21(18)28)11-22-25(23)32(16-30-22)10-9-17-5-3-2-4-6-17/h2-8,11-13,16H,9-10,14-15H2,1H3,(H,29,34)(H,31,33)
• InChIKey: UPYCEEQSEBSOQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-difluorophenyl)methyl]-7-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(2,4-difluorophenyl)methyl]-7-(2-methoxyacetamido)-1-(2-phenylethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-(2,4-difluorobenzyl)-7-[(methoxyacetyl)amino]-1-(2-phenylethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.525182
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5590582
• LogD (pH = 7.4): 3.6428516
• Log P: 3.6440966
• 摩尔折射率: 129.5697 cm^3
• 极化性: 48.78567 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.5
• LOG S: -6.47
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8