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

• ChemBase编号: 864760
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CCCn2nccc2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCCn1cccn1
• InChI: InChI=1S/C16H22N4O3/c1-12-8-14(23-19-12)9-13-10-22-11-15(13)18-16(21)4-2-6-20-7-3-5-17-20/h3,5,7-8,13,15H,2,4,6,9-11H2,1H3,(H,18,21)/t13-,15+/m1/s1
• InChIKey: QSODFSZSSOIVAV-HIFRSBDPSA-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]-4-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-(pyrazol-1-yl)butanamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.814938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.040286724
• LogD (pH = 7.4): 0.040426563
• Log P: 0.040428363
• 摩尔折射率: 96.0068 cm^3
• 极化性: 32.277824 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.52
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7