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

• ChemBase编号: 502754
• 分子式: C25H28N6O3S
• 平均质量: 492.59322
• 单一同位素质量: 492.19435979
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCCSc1nccn1C)CCc1ccccc1
• InChI: InChI=1S/C25H28N6O3S/c1-30-12-9-27-25(30)35-13-10-26-24(33)20-14-19(29-22(32)16-34-2)15-21-23(20)31(17-28-21)11-8-18-6-4-3-5-7-18/h3-7,9,12,14-15,17H,8,10-11,13,16H2,1-2H3,(H,26,33)(H,29,32)
• InChIKey: MMRJEWKRLCOJCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyacetamido)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-(2-methoxyacetamido)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-3-(2-phenylethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(methoxyacetyl)amino]-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1-(2-phenylethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.372329
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3460116
• LogD (pH = 7.4): 2.5900564
• Log P: 2.593928
• 摩尔折射率: 138.9002 cm^3
• 极化性: 52.936295 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.15
• LOG S: -6.5
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 10