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

• ChemBase编号: 518292
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: c1(nc(sc1)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1csc(n1)C
• InChI: InChI=1S/C14H17N3O3S/c1-8-3-11(20-17-8)4-10-5-19-6-12(10)16-14(18)13-7-21-9(2)15-13/h3,7,10,12H,4-6H2,1-2H3,(H,16,18)/t10-,12+/m1/s1
• InChIKey: TWRWGNBYYCWEAT-PWSUYJOCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.72628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43419346
• LogD (pH = 7.4): 0.4342017
• Log P: 0.4342018
• 摩尔折射率: 78.0977 cm^3
• 极化性: 29.349884 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.71
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4