N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-ethyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 527441
• 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)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)NC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C17H25N3O3/c1-2-13-8-15(23-19-13)17(22)18-14-9-16(21)20(11-14)10-12-6-4-3-5-7-12/h8,12,14H,2-7,9-11H2,1H3,(H,18,22)
• InChIKey: FVSMRLCQQQOSRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-ethyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-ethyl-1,2-oxazole-5-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-3-ethyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.577613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5219444
• LogD (pH = 7.4): 1.5219201
• Log P: 1.5219457
• 摩尔折射率: 86.4168 cm^3
• 极化性: 32.81671 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: 3.35
• LOG S: -3.48
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4