N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-5-ethyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 333440
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CC2CCCCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)NC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C17H25N3O3/c1-2-14-16(18-11-23-14)17(22)19-13-8-15(21)20(10-13)9-12-6-4-3-5-7-12/h11-13H,2-10H2,1H3,(H,19,22)
• InChIKey: CHJMNLNTGFYEQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-5-ethyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-5-ethyl-1,3-oxazole-4-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-5-ethyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.308981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4553185
• LogD (pH = 7.4): 1.4553186
• Log P: 1.4553186
• 摩尔折射率: 85.89 cm^3
• 极化性: 32.816174 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -2.87
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4