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

• ChemBase编号: 402768
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1(nc(c(c1C)C)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(c(c1C)C)C
• InChI: InChI=1S/C17H24N4O3/c1-10-5-15(24-20-10)6-14-8-23-9-16(14)18-17(22)7-21-13(4)11(2)12(3)19-21/h5,14,16H,6-9H2,1-4H3,(H,18,22)/t14-,16+/m1/s1
• InChIKey: FCABZYJRTHYCQA-ZBFHGGJFSA-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-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.211488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35685363
• LogD (pH = 7.4): 0.35907826
• Log P: 0.35910732
• 摩尔折射率: 101.3348 cm^3
• 极化性: 33.88116 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: 0.63
• LOG S: -2.16
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5