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

• ChemBase编号: 347476
• 分子式: C24H23FN4O2S
• 平均质量: 450.5284232
• 单一同位素质量: 450.15257522
• SMILES: c1(n(c2c(n1)cc(C(=O)N(Cc1cscc1)C)cc2NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(NC(=O)C)cc(c2)C(=O)N(Cc1ccsc1)C)c1ccccc1F
• InChI: InChI=1S/C24H23FN4O2S/c1-4-29-22-20(26-15(2)30)11-17(24(31)28(3)13-16-9-10-32-14-16)12-21(22)27-23(29)18-7-5-6-8-19(18)25/h5-12,14H,4,13H2,1-3H3,(H,26,30)
• InChIKey: OAFWIBZWMJAHME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.457882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0378666
• LogD (pH = 7.4): 4.047944
• Log P: 4.048078
• 摩尔折射率: 135.385 cm^3
• 极化性: 47.811687 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 4.62
• LOG S: -6.68
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5