N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 853331
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(C(=O)N[C@H]2[C@H](OCc3ccccc3)CCC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N[C@@H]1CCC[C@H]1OCc1ccccc1)C
• InChI: InChI=1S/C20H26N2O3/c1-14(2)11-16-12-19(25-22-16)20(23)21-17-9-6-10-18(17)24-13-15-7-4-3-5-8-15/h3-5,7-8,12,14,17-18H,6,9-11,13H2,1-2H3,(H,21,23)/t17-,18-/m1/s1
• InChIKey: SGNCWEQVGJOVED-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.566778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5429993
• LogD (pH = 7.4): 3.5429742
• Log P: 3.5430005
• 摩尔折射率: 96.8591 cm^3
• 极化性: 37.04632 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7