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

• ChemBase编号: 702649
• 分子式: C24H26N6O3
• 平均质量: 446.50164
• 单一同位素质量: 446.20663872
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)NCCCn1cncc1)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C24H26N6O3/c1-29-22-19(27-21(31)15-33-2)13-18(24(32)26-9-6-11-30-12-10-25-16-30)14-20(22)28-23(29)17-7-4-3-5-8-17/h3-5,7-8,10,12-14,16H,6,9,11,15H2,1-2H3,(H,26,32)(H,27,31)
• InChIKey: LCLGUUFWKKILIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.539684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0546006
• LogD (pH = 7.4): 1.5437182
• Log P: 1.6127422
• 摩尔折射率: 137.0642 cm^3
• 极化性: 48.8518 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.51
• LOG S: -5.86
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 8