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

• ChemBase编号: 746847
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C(=O)(N[C@@H]1[C@H](Cc2onc(c2)C)COC1)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C19H20N4O3/c1-12-7-16(26-23-12)9-15-10-25-11-17(15)22-19(24)14-4-2-3-13(8-14)18-20-5-6-21-18/h2-8,15,17H,9-11H2,1H3,(H,20,21)(H,22,24)/t15-,17+/m1/s1
• InChIKey: MQVDHUMERCMYSX-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.622236
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5084039
• LogD (pH = 7.4): 1.144282
• Log P: 1.1727942
• 摩尔折射率: 106.877 cm^3
• 极化性: 36.763905 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: 1.0
• LOG S: -2.62
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 5