3-[1-(2,7,8-trimethylquinoline-4-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one

• ChemBase编号: 839638
• 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)c(c(cc2)C)C
• Canonical SMILES: O=C(c1cc(C)nc2c1ccc(c2C)C)N1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C21H25N3O3/c1-13-4-5-17-18(12-14(2)22-19(17)15(13)3)20(25)23-8-6-16(7-9-23)24-10-11-27-21(24)26/h4-5,12,16H,6-11H2,1-3H3
• InChIKey: PZSPKOJYMAEORV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,7,8-trimethylquinoline-4-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[1-(2,7,8-trimethylquinoline-4-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• 别名: 3-{1-[(2,7,8-trimethyl-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): 2.2793093
• LogD (pH = 7.4): 2.2884545
• Log P: 2.2885725
• 摩尔折射率: 102.9019 cm^3
• 极化性: 40.24338 Å^3
• 极化表面积: 62.74 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: 1.8
• LOG S: -3.42
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2