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

• ChemBase编号: 838627
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c1(sc(nc1C)C(C)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)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C17H23N3O3S/c1-9(2)17-18-11(4)15(24-17)16(21)19-14-8-22-7-12(14)6-13-5-10(3)20-23-13/h5,9,12,14H,6-8H2,1-4H3,(H,19,21)/t12-,14+/m1/s1
• InChIKey: UOERVORAZADXRI-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.949603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5556206
• LogD (pH = 7.4): 1.5556823
• Log P: 1.5556831
• 摩尔折射率: 92.0467 cm^3
• 极化性: 34.75277 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: 1.29
• LOG S: -2.85
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5