3-methyl-1-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 415568
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N1C(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C21H21N3O2/c1-15-21(26)24(19-11-6-5-10-17(19)22-15)14-20(25)23-13-7-12-18(23)16-8-3-2-4-9-16/h2-6,8-11,18H,7,12-14H2,1H3
• InChIKey: KLWYCLRAJNMZRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-methyl-1-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]quinoxalin-2-one
• 别名: 3-methyl-1-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]quinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.187348
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4014359
• LogD (pH = 7.4): 2.4014516
• Log P: 2.4014518
• 摩尔折射率: 101.5945 cm^3
• 极化性: 38.14537 Å^3
• 极化表面积: 52.98 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: 2.19
• LOG S: -3.6
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3