N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-2-[3-methyl-1-(3-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide

• ChemBase编号: 790681
• 分子式: C16H20N4O5S
• 平均质量: 380.4188
• 单一同位素质量: 380.11544076
• SMILES: n1(c(=O)n(nc1C)c1cc(ccc1)C)CC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O
• Canonical SMILES: O=C(Cn1c(C)nn(c1=O)c1cccc(c1)C)N[C@@H]1CS(=O)(=O)C[C@H]1O
• InChI: InChI=1S/C16H20N4O5S/c1-10-4-3-5-12(6-10)20-16(23)19(11(2)18-20)7-15(22)17-13-8-26(24,25)9-14(13)21/h3-6,13-14,21H,7-9H2,1-2H3,(H,17,22)/t13-,14-/m1/s1
• InChIKey: WYMSUQGJXKLCRP-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-2-[3-methyl-1-(3-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide
• IUPAC传统名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-2-[3-methyl-1-(3-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]acetamide
• 别名: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-2-[3-methyl-1-(3-methylphenyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.661374
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.95662075
• LogD (pH = 7.4): -0.9566229
• Log P: -0.95662075
• 摩尔折射率: 91.8158 cm^3
• 极化性: 36.414986 Å^3
• 极化表面积: 119.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.62
• 极化表面积: 123.29 Å^2
• 可自由旋转的化学键: 4