(3S,4S)-3-hydroxy-4-[2-(4-methoxy-3-methylphenyl)-1H-imidazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 565037
• 分子式: C15H18N2O4S
• 平均质量: 322.37942
• 单一同位素质量: 322.09872807
• SMILES: S1(=O)(=O)C[C@@H](n2c(ncc2)c2cc(c(cc2)OC)C)[C@@H](C1)O
• Canonical SMILES: COc1ccc(cc1C)c1nccn1[C@@H]1CS(=O)(=O)C[C@H]1O
• InChI: InChI=1S/C15H18N2O4S/c1-10-7-11(3-4-14(10)21-2)15-16-5-6-17(15)12-8-22(19,20)9-13(12)18/h3-7,12-13,18H,8-9H2,1-2H3/t12-,13-/m1/s1
• InChIKey: AHYGOHGDSUHCII-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-[2-(4-methoxy-3-methylphenyl)-1H-imidazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-hydroxy-4-[2-(4-methoxy-3-methylphenyl)imidazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-[2-(4-methoxy-3-methylphenyl)-1H-imidazol-1-yl]tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.543498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.053903703
• LogD (pH = 7.4): 0.52671945
• Log P: 0.5487612
• 摩尔折射率: 91.75 cm^3
• 极化性: 33.142746 Å^3
• 极化表面积: 81.42 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: 0.56
• LOG S: -2.03
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 3