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

• ChemBase编号: 637951
• 分子式: C17H16FNO4S
• 平均质量: 349.3766432
• 单一同位素质量: 349.07840722
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)c2c(c3ccc(cc3)F)cccc2)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1ccccc1c1ccc(cc1)F
• InChI: InChI=1S/C17H16FNO4S/c18-12-7-5-11(6-8-12)13-3-1-2-4-14(13)17(21)19-15-9-24(22,23)10-16(15)20/h1-8,15-16,20H,9-10H2,(H,19,21)/t15-,16-/m1/s1
• InChIKey: PYPKYELGSRJCRB-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.696969
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9272783
• LogD (pH = 7.4): 0.92727816
• Log P: 0.9272784
• 摩尔折射率: 86.6202 cm^3
• 极化性: 35.221607 Å^3
• 极化表面积: 83.47 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: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.22
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3