N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 767077
• 分子式: C28H28N6O3
• 平均质量: 496.56032
• 单一同位素质量: 496.22228879
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCCc1nc2c([nH]1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C28H28N6O3/c1-37-17-26(35)31-20-15-21(28(36)29-13-11-25-32-22-9-5-6-10-23(22)33-25)27-24(16-20)30-18-34(27)14-12-19-7-3-2-4-8-19/h2-10,15-16,18H,11-14,17H2,1H3,(H,29,36)(H,31,35)(H,32,33)
• InChIKey: DVXLCRKMIHYTDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-(2-methoxyacetamido)-3-(2-phenylethyl)-1,3-benzodiazole-4-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-5-[(methoxyacetyl)amino]-1-(2-phenylethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 11.701552
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6581023
• LogD (pH = 7.4): 2.9502983
• Log P: 2.95513
• 摩尔折射率: 142.0738 cm^3
• 极化性: 55.61539 Å^3
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.54
• LOG S: -6.48
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 9