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

• ChemBase编号: 424214
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1(c(ncc1)CC)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: CCc1nccn1CC(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C16H22N4O3/c1-3-15-17-4-5-20(15)8-16(21)18-14-10-22-9-12(14)7-13-6-11(2)19-23-13/h4-6,12,14H,3,7-10H2,1-2H3,(H,18,21)/t12-,14+/m1/s1
• InChIKey: JPKGBTPEULRWHR-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.235777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9667614
• LogD (pH = 7.4): -0.15957715
• Log P: 0.015700983
• 摩尔折射率: 84.5681 cm^3
• 极化性: 32.208138 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.39
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6