N-(1H-1,3-benzodiazol-2-ylmethyl)-7-(2-methoxyacetamido)-N-methyl-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 574892
• 分子式: C28H28N6O3
• 平均质量: 496.56032
• 单一同位素质量: 496.22228879
• SMILES: c1(nc2c([nH]1)cccc2)CN(C(=O)c1cc2ncn(c2c(NC(=O)COC)c1)CCc1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C28H28N6O3/c1-33(16-25-30-21-10-6-7-11-22(21)31-25)28(36)20-14-23-27(24(15-20)32-26(35)17-37-2)34(18-29-23)13-12-19-8-4-3-5-9-19/h3-11,14-15,18H,12-13,16-17H2,1-2H3,(H,30,31)(H,32,35)
• InChIKey: FHJJHKRBVDMHRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-7-(2-methoxyacetamido)-N-methyl-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-7-(2-methoxyacetamido)-N-methyl-1-(2-phenylethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-7-[(methoxyacetyl)amino]-N-methyl-1-(2-phenylethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.195365
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7351067
• LogD (pH = 7.4): 2.9387274
• Log P: 2.9417934
• 摩尔折射率: 142.2711 cm^3
• 极化性: 55.614067 Å^3
• 极化表面积: 105.14 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: 6
• 质子供体: 2
• Log P: 3.38
• LOG S: -5.88
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 8