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

• ChemBase编号: 357703
• 分子式: C25H26N6O3
• 平均质量: 458.51234
• 单一同位素质量: 458.20663872
• SMILES: c1(n(c2c(C(=O)NCCc3nccnc3)cc(cc2n1)NC(=O)C)CC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(n1CC)c(cc(c2)NC(=O)C)C(=O)NCCc1cnccn1
• InChI: InChI=1S/C25H26N6O3/c1-4-31-23-21(25(33)28-9-8-18-15-26-10-11-27-18)13-19(29-16(2)32)14-22(23)30-24(31)17-6-5-7-20(12-17)34-3/h5-7,10-15H,4,8-9H2,1-3H3,(H,28,33)(H,29,32)
• InChIKey: DUCSJWDCHZTRGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N-[2-(pyrazin-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-3-ethyl-2-(3-methoxyphenyl)-N-[2-(pyrazin-2-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-1-ethyl-2-(3-methoxyphenyl)-N-[2-(2-pyrazinyl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.553056
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6065528
• LogD (pH = 7.4): 1.626466
• Log P: 1.6267266
• 摩尔折射率: 139.4927 cm^3
• 极化性: 50.22963 Å^3
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.78
• LOG S: -6.11
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 6