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

• ChemBase编号: 363388
• 分子式: C22H25FN4O3
• 平均质量: 412.4573032
• 单一同位素质量: 412.1910689
• SMILES: c1(n(c2c(n1)cc(C(=O)N(CCOC)C)cc2NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: COCCN(C(=O)c1cc(NC(=O)C)c2c(c1)nc(n2CC)c1ccccc1F)C
• InChI: InChI=1S/C22H25FN4O3/c1-5-27-20-18(24-14(2)28)12-15(22(29)26(3)10-11-30-4)13-19(20)25-21(27)16-8-6-7-9-17(16)23/h6-9,12-13H,5,10-11H2,1-4H3,(H,24,28)
• InChIKey: BLZBQHCJNLUTIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.457952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.48593
• LogD (pH = 7.4): 2.4960532
• Log P: 2.4961874
• 摩尔折射率: 124.7101 cm^3
• 极化性: 43.94856 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -5.26
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5