N-{2-[3-(ethylsulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase编号: 761444
• 分子式: C20H18N4O3S
• 平均质量: 394.44692
• 单一同位素质量: 394.10996146
• SMILES: c1(nnc([nH]c1=O)SCC)c1c(NC(=O)c2c3OCCc3ccc2)cccc1
• Canonical SMILES: CCSc1nnc(c(=O)[nH]1)c1ccccc1NC(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C20H18N4O3S/c1-2-28-20-22-19(26)16(23-24-20)13-7-3-4-9-15(13)21-18(25)14-8-5-6-12-10-11-27-17(12)14/h3-9H,2,10-11H2,1H3,(H,21,25)(H,22,24,26)
• InChIKey: JOPZEDWWZUAXQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(ethylsulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC传统名: N-{2-[3-(ethylsulfanyl)-5-oxo-4H-1,2,4-triazin-6-yl]phenyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• 别名: N-{2-[3-(ethylthio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}-2,3-dihydro-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 7.9070406
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3404639
• LogD (pH = 7.4): 3.2394602
• Log P: 3.3419678
• 摩尔折射率: 110.1814 cm^3
• 极化性: 40.72591 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -3.14
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5