1-ethyl-N-methyl-N-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 545763
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: C1(C(=O)N(Cc2nocc2)C)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C12H17N3O3/c1-3-15-7-9(6-11(15)16)12(17)14(2)8-10-4-5-18-13-10/h4-5,9H,3,6-8H2,1-2H3
• InChIKey: HOCXHEGPKFIYNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-N-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-methyl-N-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-ethyl-N-(3-isoxazolylmethyl)-N-methyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.80957353
• LogD (pH = 7.4): -0.80957335
• Log P: -0.80957335
• 摩尔折射率: 65.1371 cm^3
• 极化性: 24.655685 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.35
• LOG S: -1.19
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4