3-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 341010
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: N1(C(=O)CN2C(=O)OCC2)c2c(cc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CN1CCOC1=O
• InChI: InChI=1S/C15H18N2O3/c1-11-4-5-13-12(9-11)3-2-6-17(13)14(18)10-16-7-8-20-15(16)19/h4-5,9H,2-3,6-8,10H2,1H3
• InChIKey: ICBZXDFEWLVJIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-oxazolidin-2-one
• 别名: 3-[2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.231951
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6390598
• LogD (pH = 7.4): 1.6390598
• Log P: 1.6390598
• 摩尔折射率: 74.3435 cm^3
• 极化性: 28.483797 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.29
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2