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

• ChemBase编号: 587218
• 分子式: C25H26N6O3
• 平均质量: 458.51234
• 单一同位素质量: 458.20663872
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCc1cnc(cn1)C)CCc1ccccc1
• InChI: InChI=1S/C25H26N6O3/c1-17-12-27-20(13-26-17)14-28-25(33)21-10-19(30-23(32)15-34-2)11-22-24(21)31(16-29-22)9-8-18-6-4-3-5-7-18/h3-7,10-13,16H,8-9,14-15H2,1-2H3,(H,28,33)(H,30,32)
• InChIKey: OOPKQLZSPVLTKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.370649
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0665722
• LogD (pH = 7.4): 1.1352147
• Log P: 1.1361899
• 摩尔折射率: 128.8924 cm^3
• 极化性: 49.421356 Å^3
• 极化表面积: 111.03 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: 2.26
• LOG S: -5.48
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 8