3-[1-(6-ethyl-2-methylquinoline-4-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one

• ChemBase编号: 396922
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2CCC(N3C(=O)OCC3)CC2)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C21H25N3O3/c1-3-15-4-5-19-17(13-15)18(12-14(2)22-19)20(25)23-8-6-16(7-9-23)24-10-11-27-21(24)26/h4-5,12-13,16H,3,6-11H2,1-2H3
• InChIKey: BXCJLNQTJVTRAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(6-ethyl-2-methylquinoline-4-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[1-(6-ethyl-2-methylquinoline-4-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• 别名: 3-{1-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-4-piperidinyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2147245
• LogD (pH = 7.4): 2.2196565
• Log P: 2.21972
• 摩尔折射率: 102.4617 cm^3
• 极化性: 40.319824 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.48
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3