2-methyl-1-{2-oxo-2-[3-(propoxymethyl)pyrrolidin-1-yl]ethyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 623632
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1CC(CC1)COCCC
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C20H26N2O3/c1-3-10-25-14-16-8-9-21(12-16)20(24)13-22-15(2)11-19(23)17-6-4-5-7-18(17)22/h4-7,11,16H,3,8-10,12-14H2,1-2H3
• InChIKey: SEUDFSFOYJLJBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{2-oxo-2-[3-(propoxymethyl)pyrrolidin-1-yl]ethyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-methyl-1-{2-oxo-2-[3-(propoxymethyl)pyrrolidin-1-yl]ethyl}quinolin-4-one
• 别名: 2-methyl-1-{2-oxo-2-[3-(propoxymethyl)pyrrolidin-1-yl]ethyl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 16.978615
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.004432
• LogD (pH = 7.4): 2.0044332
• Log P: 2.0044332
• 摩尔折射率: 100.6391 cm^3
• 极化性: 37.498978 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.75
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6