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

• ChemBase编号: 474284
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)c2ccc(c3n[nH]cc3)cc2)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C19H20N4O3/c1-12-8-16(26-23-12)9-15-10-25-11-18(15)21-19(24)14-4-2-13(3-5-14)17-6-7-20-22-17/h2-8,15,18H,9-11H2,1H3,(H,20,22)(H,21,24)/t15-,18+/m1/s1
• InChIKey: ZHCNZKKTSYNYRE-QAPCUYQASA-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-3-yl)benzamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.415174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6035993
• LogD (pH = 7.4): 1.6037517
• Log P: 1.6037537
• 摩尔折射率: 97.2722 cm^3
• 极化性: 37.428043 Å^3
• 极化表面积: 93.04 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: 0.96
• LOG S: -2.58
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 5