2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase编号: 792210
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1(nc(cc1C)C)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C16H22N4O3/c1-10-4-12(3)20(18-10)7-16(21)17-15-9-22-8-13(15)6-14-5-11(2)19-23-14/h4-5,13,15H,6-9H2,1-3H3,(H,17,21)/t13-,15+/m1/s1
• InChIKey: KZYHDRVOOOVGMD-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.122389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15683715
• LogD (pH = 7.4): -0.15434667
• Log P: -0.15431409
• 摩尔折射率: 96.2936 cm^3
• 极化性: 32.124832 Å^3
• 极化表面积: 82.18 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: 0.17
• LOG S: -2.98
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5