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

• ChemBase编号: 329104
• 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)NCCc3ncccc3)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)NCCc1ccccn1)c1ccccc1F
• InChI: InChI=1S/C25H24FN5O2/c1-3-31-23-20(25(33)28-13-11-17-8-6-7-12-27-17)14-18(29-16(2)32)15-22(23)30-24(31)19-9-4-5-10-21(19)26/h4-10,12,14-15H,3,11,13H2,1-2H3,(H,28,33)(H,29,32)
• InChIKey: HDQRXGUIUNFJLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.551546
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0915234
• LogD (pH = 7.4): 3.1440694
• Log P: 3.1447723
• 摩尔折射率: 135.4028 cm^3
• 极化性: 48.26262 Å^3
• 极化表面积: 88.91 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: 2
• Log P: 3.87
• LOG S: -6.92
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6