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

• ChemBase编号: 380620
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(C(=O)NC2CC(=O)N(Cc3c4c(ccc3)cccc4)C2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H21N3O3/c1-2-18-20(22-13-27-18)21(26)23-16-10-19(25)24(12-16)11-15-8-5-7-14-6-3-4-9-17(14)15/h3-9,13,16H,2,10-12H2,1H3,(H,23,26)
• InChIKey: ZGAOARJWDKIYPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.308978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.054985
• LogD (pH = 7.4): 2.054985
• Log P: 2.0549853
• 摩尔折射率: 101.2078 cm^3
• 极化性: 39.532146 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: 3.19
• LOG S: -3.68
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4