N-(2,3-dimethylphenyl)-2-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]amino}acetamide

• ChemBase编号: 358220
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C1(=O)N(CC(C1)NCC(=O)Nc1c(c(ccc1)C)C)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)NCC(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C17H25N3O3/c1-12-5-4-6-15(13(12)2)19-16(21)10-18-14-9-17(22)20(11-14)7-8-23-3/h4-6,14,18H,7-11H2,1-3H3,(H,19,21)
• InChIKey: SFQPWOAYIMSRDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-2-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]amino}acetamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-2-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]amino}acetamide
• 别名: N-(2,3-dimethylphenyl)-2-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.656137
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9761335
• LogD (pH = 7.4): 0.62433326
• Log P: 0.9429217
• 摩尔折射率: 90.282 cm^3
• 极化性: 34.336075 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -2.95
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7