N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-7-(2-methoxyacetamido)-1-methyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 359908
• 分子式: C26H23FN6O3
• 平均质量: 486.4976232
• 单一同位素质量: 486.18156685
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)NCc1nc3c([nH]1)ccc(c3)F)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C26H23FN6O3/c1-33-24-20(31-23(34)14-36-2)10-16(11-21(24)32-25(33)15-6-4-3-5-7-15)26(35)28-13-22-29-18-9-8-17(27)12-19(18)30-22/h3-12H,13-14H2,1-2H3,(H,28,35)(H,29,30)(H,31,34)
• InChIKey: CUUVNKJFZSCPCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-7-(2-methoxyacetamido)-1-methyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-7-(2-methoxyacetamido)-1-methyl-2-phenyl-1,3-benzodiazole-5-carboxamide
• 别名: N-[(5-fluoro-1H-benzimidazol-2-yl)methyl]-7-[(methoxyacetyl)amino]-1-methyl-2-phenyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.244474
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.719273
• LogD (pH = 7.4): 2.870176
• Log P: 2.8724551
• 摩尔折射率: 143.3248 cm^3
• 极化性: 52.317707 Å^3
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.86
• LOG S: -6.69
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 6