2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase编号: 823380
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: c12nc(cn1ccs2)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1cc(on1)C[C@@H]1COC[C@@H]1NC(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C16H18N4O3S/c1-10-4-13(23-19-10)5-11-8-22-9-14(11)18-15(21)6-12-7-20-2-3-24-16(20)17-12/h2-4,7,11,14H,5-6,8-9H2,1H3,(H,18,21)/t11-,14+/m1/s1
• InChIKey: GRVSTGHWWTXCGV-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: 2-imidazo[2,1-b][1,3]thiazol-6-yl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.478748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4389948
• LogD (pH = 7.4): 0.45234165
• Log P: 0.4525146
• 摩尔折射率: 99.9544 cm^3
• 极化性: 33.484524 Å^3
• 极化表面积: 81.66 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: 0.81
• LOG S: -2.42
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5