ethyl 4-[5-acetamido-1-ethyl-2-(2-fluorophenyl)-1H-1,3-benzodiazole-7-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 381808
• 分子式: C25H28FN5O4
• 平均质量: 481.5193232
• 单一同位素质量: 481.21253262
• SMILES: c1(n(c2c(C(=O)N3CCN(C(=O)OCC)CC3)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cc(NC(=O)C)cc2c1n(CC)c(n2)c1ccccc1F
• InChI: InChI=1S/C25H28FN5O4/c1-4-31-22-19(24(33)29-10-12-30(13-11-29)25(34)35-5-2)14-17(27-16(3)32)15-21(22)28-23(31)18-8-6-7-9-20(18)26/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,27,32)
• InChIKey: WOMHDQVCRSAAFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[5-acetamido-1-ethyl-2-(2-fluorophenyl)-1H-1,3-benzodiazole-7-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[6-acetamido-3-ethyl-2-(2-fluorophenyl)-1,3-benzodiazole-4-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[5-(acetylamino)-1-ethyl-2-(2-fluorophenyl)-1H-benzimidazol-7-yl]carbonyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.591011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5844471
• LogD (pH = 7.4): 2.5931635
• Log P: 2.593276
• 摩尔折射率: 140.3601 cm^3
• 极化性: 49.979027 Å^3
• 极化表面积: 96.77 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: 4.22
• LOG S: -6.72
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 3