N-(4-{1-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-1H-imidazol-2-yl}phenyl)acetamide

• ChemBase编号: 738390
• 分子式: C15H17N3O4S
• 平均质量: 335.37818
• 单一同位素质量: 335.09397704
• SMILES: S1(=O)(=O)C[C@@H](n2c(ncc2)c2ccc(NC(=O)C)cc2)[C@@H](C1)O
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nccn1[C@@H]1CS(=O)(=O)C[C@H]1O
• InChI: InChI=1S/C15H17N3O4S/c1-10(19)17-12-4-2-11(3-5-12)15-16-6-7-18(15)13-8-23(21,22)9-14(13)20/h2-7,13-14,20H,8-9H2,1H3,(H,17,19)/t13-,14-/m1/s1
• InChIKey: YUBMJXURDUINTJ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{1-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-1H-imidazol-2-yl}phenyl)acetamide
• IUPAC传统名: N-(4-{1-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]imidazol-2-yl}phenyl)acetamide
• 别名: N-(4-{1-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-1H-imidazol-2-yl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.414255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1484398
• LogD (pH = 7.4): -0.58929294
• Log P: -0.5692786
• 摩尔折射率: 95.1086 cm^3
• 极化性: 33.760517 Å^3
• 极化表面积: 101.29 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: 2
• Log P: -0.9
• LOG S: -2.19
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 3