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

• ChemBase编号: 751113
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: c1(nnc([nH]c1=O)SCC)c1c(NC(=O)[C@@H]2OCCC2)cccc1
• Canonical SMILES: CCSc1nnc(c(=O)[nH]1)c1ccccc1NC(=O)[C@H]1CCCO1
• InChI: InChI=1S/C16H18N4O3S/c1-2-24-16-18-15(22)13(19-20-16)10-6-3-4-7-11(10)17-14(21)12-8-5-9-23-12/h3-4,6-7,12H,2,5,8-9H2,1H3,(H,17,21)(H,18,20,22)/t12-/m1/s1
• InChIKey: GFPPHBUQYDUPPI-GFCCVEGCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9070077
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0477045
• LogD (pH = 7.4): 1.946692
• Log P: 2.0492084
• 摩尔折射率: 93.4778 cm^3
• 极化性: 34.960007 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: -0.21
• LOG S: -2.85
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5