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

• ChemBase编号: 472951
• 分子式: C25H24FN5O2
• 平均质量: 445.4887632
• 单一同位素质量: 445.19140325
• SMILES: c1(n(c2c(C(=O)N(Cc3ncccc3)C)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)N(Cc1ccccn1)C)c1ccccc1F
• InChI: InChI=1S/C25H24FN5O2/c1-4-31-23-20(25(33)30(3)15-17-9-7-8-12-27-17)13-18(28-16(2)32)14-22(23)29-24(31)19-10-5-6-11-21(19)26/h5-14H,4,15H2,1-3H3,(H,28,32)
• InChIKey: CZNNOFZFEDCFFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.591004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.104925
• LogD (pH = 7.4): 3.1310954
• Log P: 3.1314356
• 摩尔折射率: 135.6001 cm^3
• 极化性: 48.26092 Å^3
• 极化表面积: 80.12 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.48
• LOG S: -6.13
• 极化表面积: 80.12 Å^2