7-acetamido-2-(2-methoxyphenyl)-1-methyl-N-[2-(pyrazin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 487000
• 分子式: C24H24N6O3
• 平均质量: 444.48576
• 单一同位素质量: 444.19098866
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCc1nccnc1)cc2NC(=O)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(n1C)c(NC(=O)C)cc(c2)C(=O)NCCc1cnccn1
• InChI: InChI=1S/C24H24N6O3/c1-15(31)28-19-12-16(24(32)27-9-8-17-14-25-10-11-26-17)13-20-22(19)30(2)23(29-20)18-6-4-5-7-21(18)33-3/h4-7,10-14H,8-9H2,1-3H3,(H,27,32)(H,28,31)
• InChIKey: NMSBXSCTOQCLRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-acetamido-2-(2-methoxyphenyl)-1-methyl-N-[2-(pyrazin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-acetamido-2-(2-methoxyphenyl)-1-methyl-N-[2-(pyrazin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-2-(2-methoxyphenyl)-1-methyl-N-[2-(2-pyrazinyl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.456471
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2558854
• LogD (pH = 7.4): 1.2697353
• Log P: 1.2699187
• 摩尔折射率: 134.7441 cm^3
• 极化性: 48.39096 Å^3
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.69
• LOG S: -6.01
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 6