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

• ChemBase编号: 586141
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C19H20N4O3/c1-12-8-14(26-23-12)9-13-10-25-11-17(13)22-19(24)16-5-3-2-4-15(16)18-20-6-7-21-18/h2-8,13,17H,9-11H2,1H3,(H,20,21)(H,22,24)/t13-,17+/m1/s1
• InChIKey: QEAYAZGFSWEUMP-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide
• IUPAC传统名: 2-(1H-imidazol-2-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide
• 别名: 2-(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: 12.355468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6066515
• LogD (pH = 7.4): 1.1538144
• Log P: 1.1727942
• 摩尔折射率: 106.877 cm^3
• 极化性: 36.76878 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: 0.18
• LOG S: -3.23
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 5