3-(4-hydroxyphenyl)-N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ6-thiolan-3-yl]propanamide

• ChemBase编号: 670688
• 分子式: C14H19NO5S
• 平均质量: 313.36936
• 单一同位素质量: 313.09839371
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)OC)NC(=O)CCc1ccc(cc1)O
• Canonical SMILES: CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C14H19NO5S/c1-20-13-9-21(18,19)8-12(13)15-14(17)7-4-10-2-5-11(16)6-3-10/h2-3,5-6,12-13,16H,4,7-9H2,1H3,(H,15,17)/t12-,13-/m1/s1
• InChIKey: RYGWLTLISDFLSU-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.505182
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.09839638
• LogD (pH = 7.4): -0.10172933
• Log P: -0.09835366
• 摩尔折射率: 76.6521 cm^3
• 极化性: 31.08605 Å^3
• 极化表面积: 92.7 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: -0.73
• LOG S: -0.28
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 5