1-methyl-3-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 450885
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1C(=O)CCC1C
• Canonical SMILES: CC1CCC(=O)N1Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C16H18N2O2/c1-11-7-8-15(19)18(11)10-13-9-12-5-3-4-6-14(12)17(2)16(13)20/h3-6,9,11H,7-8,10H2,1-2H3
• InChIKey: KTPGHJWSIKSWIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]quinolin-2-one
• 别名: 1-methyl-3-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1552063
• LogD (pH = 7.4): 1.1552066
• Log P: 1.1552066
• 摩尔折射率: 77.839 cm^3
• 极化性: 29.519058 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.7
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 2