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

• ChemBase编号: 411735
• 分子式: C22H25FN4O4
• 平均质量: 428.4567032
• 单一同位素质量: 428.18598352
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)NC(CO)(C)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NC(CO)(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H25FN4O4/c1-22(2,12-28)26-21(30)17-8-16(25-19(29)11-31-3)9-18-20(17)27(13-24-18)10-14-4-6-15(23)7-5-14/h4-9,13,28H,10-12H2,1-3H3,(H,25,29)(H,26,30)
• InChIKey: PNESYOKMIJPUPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.371339
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4308556
• LogD (pH = 7.4): 1.4944137
• Log P: 1.49531
• 摩尔折射率: 115.335 cm^3
• 极化性: 43.92619 Å^3
• 极化表面积: 105.48 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: 6
• 质子供体: 3
• Log P: 2.21
• LOG S: -4.88
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 7