5-acetamido-1-ethyl-2-(2-fluorophenyl)-N-methyl-N-(quinoxalin-6-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 520152
• 分子式: C28H25FN6O2
• 平均质量: 496.5355032
• 单一同位素质量: 496.20230229
• SMILES: c1(n(c2c(C(=O)N(Cc3cc4nccnc4cc3)C)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)N(Cc1ccc2c(c1)nccn2)C)c1ccccc1F
• InChI: InChI=1S/C28H25FN6O2/c1-4-35-26-21(28(37)34(3)16-18-9-10-23-24(13-18)31-12-11-30-23)14-19(32-17(2)36)15-25(26)33-27(35)20-7-5-6-8-22(20)29/h5-15H,4,16H2,1-3H3,(H,32,36)
• InChIKey: KWSYBNQSHWQIFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-1-ethyl-2-(2-fluorophenyl)-N-methyl-N-(quinoxalin-6-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-methyl-N-(quinoxalin-6-ylmethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-1-ethyl-2-(2-fluorophenyl)-N-methyl-N-(6-quinoxalinylmethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.591029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5845563
• LogD (pH = 7.4): 3.593355
• Log P: 3.5934687
• 摩尔折射率: 149.6716 cm^3
• 极化性: 54.890503 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.12
• LOG S: -6.64
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5