N-methyl-N-{1-[2-(2-oxo-1,2-dihydroquinolin-1-yl)acetyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 710596
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1(c(=O)ccc2c1cccc2)CC(=O)N1CC(N(C(=O)C)C)CC1
• Canonical SMILES: CN(C1CCN(C1)C(=O)Cn1c(=O)ccc2c1cccc2)C(=O)C
• InChI: InChI=1S/C18H21N3O3/c1-13(22)19(2)15-9-10-20(11-15)18(24)12-21-16-6-4-3-5-14(16)7-8-17(21)23/h3-8,15H,9-12H2,1-2H3
• InChIKey: ZAQQHYZXITWASX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{1-[2-(2-oxo-1,2-dihydroquinolin-1-yl)acetyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-methyl-N-{1-[2-(2-oxoquinolin-1-yl)acetyl]pyrrolidin-3-yl}acetamide
• 别名: N-methyl-N-{1-[(2-oxoquinolin-1(2H)-yl)acetyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.256266
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22665814
• LogD (pH = 7.4): -0.22665805
• Log P: -0.22665803
• 摩尔折射率: 90.9522 cm^3
• 极化性: 34.427612 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.04
• LOG S: -2.93
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3