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

• ChemBase编号: 579550
• 分子式: C15H16N4O3S
• 平均质量: 332.37754
• 单一同位素质量: 332.09431139
• SMILES: c1(nc2n(c1)ccs2)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1cc(on1)C[C@@H]1COC[C@@H]1NC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C15H16N4O3S/c1-9-4-11(22-18-9)5-10-7-21-8-13(10)16-14(20)12-6-19-2-3-23-15(19)17-12/h2-4,6,10,13H,5,7-8H2,1H3,(H,16,20)/t10-,13+/m1/s1
• InChIKey: VKWJZJMWFJWIEN-MFKMUULPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.322956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4723117
• LogD (pH = 7.4): 0.4723487
• Log P: 0.47234923
• 摩尔折射率: 95.903 cm^3
• 极化性: 31.467379 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: 1.54
• LOG S: -2.94
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4