5-acetamido-1-ethyl-2-(2-fluorophenyl)-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 538191
• 分子式: C25H23FN6O2S
• 平均质量: 490.5525232
• 单一同位素质量: 490.15872323
• SMILES: c1(n(c2c(C(=O)NCCc3nc4n(c3)ccs4)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)NCCc1cn2c(n1)scc2)c1ccccc1F
• InChI: InChI=1S/C25H23FN6O2S/c1-3-32-22-19(24(34)27-9-8-16-14-31-10-11-35-25(31)29-16)12-17(28-15(2)33)13-21(22)30-23(32)18-6-4-5-7-20(18)26/h4-7,10-14H,3,8-9H2,1-2H3,(H,27,34)(H,28,33)
• InChIKey: DDPHQOJDOQHWMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.551545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1539388
• LogD (pH = 7.4): 3.1820836
• Log P: 3.1824496
• 摩尔折射率: 155.0141 cm^3
• 极化性: 50.822548 Å^3
• 极化表面积: 93.32 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: 6
• 质子供体: 2
• Log P: 4.19
• LOG S: -7.65
• 极化表面积: 93.32 Å^2
• 可自由旋转的化学键: 6