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

• ChemBase编号: 826052
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: C(=O)(c1ncc[nH]1)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1[nH]ccn1
• InChI: InChI=1S/C13H16N4O3/c1-8-4-10(20-17-8)5-9-6-19-7-11(9)16-13(18)12-14-2-3-15-12/h2-4,9,11H,5-7H2,1H3,(H,14,15)(H,16,18)/t9-,11+/m1/s1
• InChIKey: KKSOHGSQVZJFSQ-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]-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-imidazole-2-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.858701
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4768388
• LogD (pH = 7.4): -0.47591376
• Log P: -0.4744312
• 摩尔折射率: 71.2526 cm^3
• 极化性: 26.604736 Å^3
• 极化表面积: 93.04 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: 2
• Log P: -0.43
• LOG S: -2.15
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 4