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

• ChemBase编号: 759374
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(noc(c1)C(C)C)C(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C19H24N2O3/c1-13(2)18-11-16(21-24-18)19(22)20-15-9-6-10-17(15)23-12-14-7-4-3-5-8-14/h3-5,7-8,11,13,15,17H,6,9-10,12H2,1-2H3,(H,20,22)/t15-,17-/m1/s1
• InChIKey: WGTNVEBBNADXPO-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.487505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5324123
• LogD (pH = 7.4): 3.5324092
• Log P: 3.5324123
• 摩尔折射率: 92.3869 cm^3
• 极化性: 35.20981 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.92
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6