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

• ChemBase编号: 764223
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(nc(s1)C)C
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1sc(nc1C)C
• InChI: InChI=1S/C15H19N3O3S/c1-8-4-12(21-18-8)5-11-6-20-7-13(11)17-15(19)14-9(2)16-10(3)22-14/h4,11,13H,5-7H2,1-3H3,(H,17,19)/t11-,13+/m1/s1
• InChIKey: BAOFSFCYWCVQAN-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.028538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31206256
• LogD (pH = 7.4): 0.31215972
• Log P: 0.31216106
• 摩尔折射率: 82.8453 cm^3
• 极化性: 31.099205 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: 0.41
• LOG S: -1.89
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4