5,5-dimethyl-3-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,3-oxazolidine-2,4-dione

• ChemBase编号: 618219
• 分子式: C16H16N2O4
• 平均质量: 300.30924
• 单一同位素质量: 300.111007
• SMILES: N1(C(=O)OC(C1=O)(C)C)Cc1c(=O)n(c2c(c1)cccc2)C
• Canonical SMILES: O=C1OC(C(=O)N1Cc1cc2ccccc2n(c1=O)C)(C)C
• InChI: InChI=1S/C16H16N2O4/c1-16(2)14(20)18(15(21)22-16)9-11-8-10-6-4-5-7-12(10)17(3)13(11)19/h4-8H,9H2,1-3H3
• InChIKey: NZGOQCFEZAIXNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-3-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,3-oxazolidine-2,4-dione
• 别名: 5,5-dimethyl-3-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.598711
• LogD (pH = 7.4): 1.5987111
• Log P: 1.5987111
• 摩尔折射率: 79.4658 cm^3
• 极化性: 30.326883 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.13
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 2