5-acetamido-1-ethyl-2-(2-fluorophenyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 677040
• 分子式: C25H26FN5O2S
• 平均质量: 479.5696432
• 单一同位素质量: 479.17912432
• SMILES: c1(n(c2c(C(=O)NCCCc3c(ncs3)C)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)NCCCc1scnc1C)c1ccccc1F
• InChI: InChI=1S/C25H26FN5O2S/c1-4-31-23-19(25(33)27-11-7-10-22-15(2)28-14-34-22)12-17(29-16(3)32)13-21(23)30-24(31)18-8-5-6-9-20(18)26/h5-6,8-9,12-14H,4,7,10-11H2,1-3H3,(H,27,33)(H,29,32)
• InChIKey: QPAHANHQKKVYJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.552008
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6901984
• LogD (pH = 7.4): 3.6996698
• Log P: 3.6997924
• 摩尔折射率: 142.4765 cm^3
• 极化性: 50.545593 Å^3
• 极化表面积: 88.91 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: 5
• 质子供体: 2
• Log P: 4.54
• LOG S: -7.47
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7