2-[(1-ethyl-5-oxopyrrolidin-3-yl)amino]-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 768016
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: C1(=O)N(CC(C1)NCC(=O)NCc1c(OC)cccc1)CC
• Canonical SMILES: CCN1CC(CC1=O)NCC(=O)NCc1ccccc1OC
• InChI: InChI=1S/C16H23N3O3/c1-3-19-11-13(8-16(19)21)17-10-15(20)18-9-12-6-4-5-7-14(12)22-2/h4-7,13,17H,3,8-11H2,1-2H3,(H,18,20)
• InChIKey: JQOKVXPTGGWUOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethyl-5-oxopyrrolidin-3-yl)amino]-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[(1-ethyl-5-oxopyrrolidin-3-yl)amino]-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: 2-[(1-ethyl-5-oxopyrrolidin-3-yl)amino]-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.258768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.340078
• LogD (pH = 7.4): -0.6398526
• Log P: -0.13090421
• 摩尔折射率: 83.4221 cm^3
• 极化性: 32.64192 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: 1.65
• LOG S: -2.84
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7