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

• ChemBase编号: 655780
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: C1(C(=O)N(Cc2nocc2)C)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N(Cc1nocc1)C)C
• InChI: InChI=1S/C14H22N4O3/c1-16(2)5-6-18-9-11(8-13(18)19)14(20)17(3)10-12-4-7-21-15-12/h4,7,11H,5-6,8-10H2,1-3H3
• InChIKey: ZEFNSNNEDGKTDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.0024123
• LogD (pH = 7.4): -2.2470984
• Log P: -1.1477368
• 摩尔折射率: 78.4076 cm^3
• 极化性: 29.841227 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.73
• LOG S: -1.18
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6