N-[2-(3-fluorophenyl)ethyl]-7-(2-methoxyacetamido)-1-methyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 463055
• 分子式: C26H25FN4O3
• 平均质量: 460.5001032
• 单一同位素质量: 460.1910689
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)NCCc1cc(F)ccc1)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C26H25FN4O3/c1-31-24-21(29-23(32)16-34-2)14-19(15-22(24)30-25(31)18-8-4-3-5-9-18)26(33)28-12-11-17-7-6-10-20(27)13-17/h3-10,13-15H,11-12,16H2,1-2H3,(H,28,33)(H,29,32)
• InChIKey: FEYWIFNDPZKQBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.539667
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7763963
• LogD (pH = 7.4): 3.8013332
• Log P: 3.8016918
• 摩尔折射率: 139.8423 cm^3
• 极化性: 49.84465 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: 4.49
• LOG S: -7.0
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7