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

• ChemBase编号: 410781
• 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(n3cncc3)cc2)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H20N4O3/c1-13-8-17(26-22-13)9-15-10-25-11-18(15)21-19(24)14-2-4-16(5-3-14)23-7-6-20-12-23/h2-8,12,15,18H,9-11H2,1H3,(H,21,24)/t15-,18+/m1/s1
• InChIKey: JDKKJXQEQYCDEM-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.57283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55431485
• LogD (pH = 7.4): 0.9971096
• Log P: 1.0296584
• 摩尔折射率: 106.769 cm^3
• 极化性: 36.770607 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: 0.83
• LOG S: -2.48
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5