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

• ChemBase编号: 496973
• 分子式: C28H27FN6O2
• 平均质量: 498.5513832
• 单一同位素质量: 498.21795235
• SMILES: c1(n(c2c(C(=O)NCCc3nc4c(n3C)cccc4)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)NCCc1nc2c(n1C)cccc2)c1ccccc1F
• InChI: InChI=1S/C28H27FN6O2/c1-4-35-26-20(28(37)30-14-13-25-32-22-11-7-8-12-24(22)34(25)3)15-18(31-17(2)36)16-23(26)33-27(35)19-9-5-6-10-21(19)29/h5-12,15-16H,4,13-14H2,1-3H3,(H,30,37)(H,31,36)
• InChIKey: MAPHXOBYQJQJEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.551484
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6795914
• LogD (pH = 7.4): 3.8611944
• Log P: 3.8640735
• 摩尔折射率: 151.2161 cm^3
• 极化性: 55.242935 Å^3
• 极化表面积: 93.84 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: 4.58
• LOG S: -7.98
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 6