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

• ChemBase编号: 409425
• 分子式: C25H24FN5O3
• 平均质量: 461.4881632
• 单一同位素质量: 461.18631787
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)NCc1nc(ccc1)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCc1cccc(n1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H24FN5O3/c1-16-4-3-5-19(29-16)12-27-25(33)21-10-20(30-23(32)14-34-2)11-22-24(21)31(15-28-22)13-17-6-8-18(26)9-7-17/h3-11,15H,12-14H2,1-2H3,(H,27,33)(H,30,32)
• InChIKey: YVUGYDOUHQDEKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.371043
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.056857
• LogD (pH = 7.4): 2.2057989
• Log P: 2.2079031
• 摩尔折射率: 126.5107 cm^3
• 极化性: 48.214375 Å^3
• 极化表面积: 98.14 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: 2
• Log P: 3.03
• LOG S: -6.01
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7