N-[2-(1H-imidazol-1-yl)ethyl]-7-(2-methoxyacetamido)-1-methyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 734521
• 分子式: C23H24N6O3
• 平均质量: 432.47506
• 单一同位素质量: 432.19098866
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)NCCn1cncc1)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NCCn1cncc1
• InChI: InChI=1S/C23H24N6O3/c1-28-21-18(26-20(30)14-32-2)12-17(23(31)25-9-11-29-10-8-24-15-29)13-19(21)27-22(28)16-6-4-3-5-7-16/h3-8,10,12-13,15H,9,11,14H2,1-2H3,(H,25,31)(H,26,30)
• InChIKey: OIPDSGFJLZIKSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-7-(2-methoxyacetamido)-1-methyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-7-(2-methoxyacetamido)-1-methyl-2-phenyl-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-7-[(methoxyacetyl)amino]-1-methyl-2-phenyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.539632
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9958106
• LogD (pH = 7.4): 1.4850384
• Log P: 1.5527824
• 摩尔折射率: 132.1988 cm^3
• 极化性: 47.01006 Å^3
• 极化表面积: 103.07 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: 7
• 质子供体: 2
• Log P: 2.21
• LOG S: -5.49
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 7