2-hydroxy-3-methoxy-N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ6-thiolan-3-yl]benzamide

• ChemBase编号: 772564
• 分子式: C13H17NO6S
• 平均质量: 315.34218
• 单一同位素质量: 315.07765827
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)c2c(c(OC)ccc2)O)[C@@H](C1)OC
• Canonical SMILES: CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cccc(c1O)OC
• InChI: InChI=1S/C13H17NO6S/c1-19-10-5-3-4-8(12(10)15)13(16)14-9-6-21(17,18)7-11(9)20-2/h3-5,9,11,15H,6-7H2,1-2H3,(H,14,16)/t9-,11-/m1/s1
• InChIKey: NBOULQLGLDYWIP-MWLCHTKSSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-3-methoxy-N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]benzamide
• IUPAC传统名: 2-hydroxy-3-methoxy-N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]benzamide
• 别名: 2-hydroxy-3-methoxy-N-[(3S*,4S*)-4-methoxy-1,1-dioxidotetrahydro-3-thienyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.727996
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.03101381
• LogD (pH = 7.4): -0.050538782
• Log P: -0.030758975
• 摩尔折射率: 74.4629 cm^3
• 极化性: 29.787085 Å^3
• 极化表面积: 101.93 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: -0.44
• LOG S: -1.12
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 4