N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 660700
• 分子式: C14H17N3O3S2
• 平均质量: 339.43308
• 单一同位素质量: 339.07113342
• SMILES: c1(nc(sc1)SC)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: CSc1scc(n1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C14H17N3O3S2/c1-8-3-10(20-17-8)4-9-5-19-6-11(9)15-13(18)12-7-22-14(16-12)21-2/h3,7,9,11H,4-6H2,1-2H3,(H,15,18)/t9-,11+/m1/s1
• InChIKey: UWRPQWHUZQDBEF-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-(methylthio)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.328678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6235988
• LogD (pH = 7.4): 1.623604
• Log P: 1.6236042
• 摩尔折射率: 85.8892 cm^3
• 极化性: 32.50424 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.21
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5