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

• ChemBase编号: 511167
• 分子式: C14H22N2O3S
• 平均质量: 298.40108
• 单一同位素质量: 298.13511357
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN(C(=O)c1sc(nc1C)C(C)C)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C14H22N2O3S/c1-5-16(10-6-19-7-11(10)17)14(18)12-9(4)15-13(20-12)8(2)3/h8,10-11,17H,5-7H2,1-4H3/t10-,11-/m0/s1
• InChIKey: ZRLBJPQFOKDHDF-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.725799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1281128
• LogD (pH = 7.4): 1.1281662
• Log P: 1.1281672
• 摩尔折射率: 77.6117 cm^3
• 极化性: 29.8652 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: 0.28
• LOG S: -2.92
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4