7-acetamido-1-ethyl-2-(2-fluorophenyl)-N-[3-(1H-imidazol-1-yl)propyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 729209
• 分子式: C24H25FN6O2
• 平均质量: 448.4927032
• 单一同位素质量: 448.20230229
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCCn1cncc1)cc2NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(NC(=O)C)cc(c2)C(=O)NCCCn1cncc1)c1ccccc1F
• InChI: InChI=1S/C24H25FN6O2/c1-3-31-22-20(28-16(2)32)13-17(24(33)27-9-6-11-30-12-10-26-15-30)14-21(22)29-23(31)18-7-4-5-8-19(18)25/h4-5,7-8,10,12-15H,3,6,9,11H2,1-2H3,(H,27,33)(H,28,32)
• InChIKey: YZVIGKGBWVZCOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-acetamido-1-ethyl-2-(2-fluorophenyl)-N-[3-(1H-imidazol-1-yl)propyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-acetamido-1-ethyl-2-(2-fluorophenyl)-N-[3-(imidazol-1-yl)propyl]-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-1-ethyl-2-(2-fluorophenyl)-N-[3-(1H-imidazol-1-yl)propyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.4529915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7429073
• LogD (pH = 7.4): 2.217569
• Log P: 2.2863736
• 摩尔折射率: 135.5758 cm^3
• 极化性: 47.82157 Å^3
• 极化表面积: 93.84 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: 3.53
• LOG S: -6.61
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 7