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

• ChemBase编号: 431781
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: c1(nc(sc1)NC)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: CNc1scc(n1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C14H18N4O3S/c1-8-3-10(21-18-8)4-9-5-20-6-11(9)16-13(19)12-7-22-14(15-2)17-12/h3,7,9,11H,4-6H2,1-2H3,(H,15,17)(H,16,19)/t9-,11+/m1/s1
• InChIKey: JICHNNMWLFBUFB-KOLCDFICSA-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]-2-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(methylamino)-1,3-thiazole-4-carboxamide
• 别名: 2-(methylamino)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.768633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.46815193
• LogD (pH = 7.4): 0.468165
• Log P: 0.4681652
• 摩尔折射率: 83.3241 cm^3
• 极化性: 30.585335 Å^3
• 极化表面积: 89.28 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: 2
• Log P: -0.58
• LOG S: -2.37
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 5