N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 417604
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)N([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN(C(=O)c1sc(nc1c1ccccc1)C)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C17H20N2O3S/c1-3-19(13-9-22-10-14(13)20)17(21)16-15(18-11(2)23-16)12-7-5-4-6-8-12/h4-8,13-14,20H,3,9-10H2,1-2H3/t13-,14-/m0/s1
• InChIKey: WBXUIMRNVYPSAL-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
• 别名: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.725798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7863371
• LogD (pH = 7.4): 1.7863501
• Log P: 1.7863505
• 摩尔折射率: 88.583 cm^3
• 极化性: 35.299805 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.82
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4