N-ethyl-N-[(3R,4R)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-3-methylfuran-2-carboxamide

• ChemBase编号: 770318
• 分子式: C12H17NO5S
• 平均质量: 287.33208
• 单一同位素质量: 287.08274365
• SMILES: S1(=O)(=O)C[C@H](N(C(=O)c2c(cco2)C)CC)[C@H](C1)O
• Canonical SMILES: CCN(C(=O)c1occc1C)[C@H]1CS(=O)(=O)C[C@@H]1O
• InChI: InChI=1S/C12H17NO5S/c1-3-13(9-6-19(16,17)7-10(9)14)12(15)11-8(2)4-5-18-11/h4-5,9-10,14H,3,6-7H2,1-2H3/t9-,10-/m0/s1
• InChIKey: JYLLPQYFDGUXDE-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3R,4R)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-3-methylfuran-2-carboxamide
• IUPAC传统名: N-ethyl-N-[(3R,4R)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-3-methylfuran-2-carboxamide
• 别名: N-ethyl-N-[(3R*,4R*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.694503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70849687
• LogD (pH = 7.4): -0.70849705
• Log P: -0.7084968
• 摩尔折射率: 68.345 cm^3
• 极化性: 27.067863 Å^3
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -1.33
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 3