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

• ChemBase编号: 515210
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)NCC1CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)CNC(=O)c1noc(c1)COc1cc(C)ccc1C
• InChI: InChI=1S/C20H25N3O4/c1-4-23-11-15(8-19(23)24)10-21-20(25)17-9-16(27-22-17)12-26-18-7-13(2)5-6-14(18)3/h5-7,9,15H,4,8,10-12H2,1-3H3,(H,21,25)
• InChIKey: GODGZRYRKMVYPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.17644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8009063
• LogD (pH = 7.4): 1.8009
• Log P: 1.8009064
• 摩尔折射率: 102.0822 cm^3
• 极化性: 38.20679 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.26
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6