2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 566835
• 分子式: C19H26N6O3S
• 平均质量: 418.51314
• 单一同位素质量: 418.17870972
• SMILES: n1(c(nnc1)SCCNC(=O)CC1N(Cc2c(OC)cccc2)CCNC1=O)C
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCSc1nncn1C
• InChI: InChI=1S/C19H26N6O3S/c1-24-13-22-23-19(24)29-10-8-20-17(26)11-15-18(27)21-7-9-25(15)12-14-5-3-4-6-16(14)28-2/h3-6,13,15H,7-12H2,1-2H3,(H,20,26)(H,21,27)
• InChIKey: HDOYEENNDKBDEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide
• 别名: 2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.710196
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.82918656
• LogD (pH = 7.4): -0.19559307
• Log P: -0.17689411
• 摩尔折射率: 113.7387 cm^3
• 极化性: 43.03931 Å^3
• 极化表面积: 101.38 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: 0.42
• LOG S: -1.79
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 8