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

• ChemBase编号: 457761
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: c1(n2c(nc1C)scc2)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C16H18N4O3S/c1-9-5-12(23-19-9)6-11-7-22-8-13(11)18-15(21)14-10(2)17-16-20(14)3-4-24-16/h3-5,11,13H,6-8H2,1-2H3,(H,18,21)/t11-,13+/m1/s1
• InChIKey: AWZCPHBDCBJLNR-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13700749
• LogD (pH = 7.4): 0.1378593
• Log P: 0.13787018
• 摩尔折射率: 100.744 cm^3
• 极化性: 33.218483 Å^3
• 极化表面积: 81.66 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: 2.01
• LOG S: -3.44
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4