3-[1-(2,6,8-trimethylquinoline-4-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one

• ChemBase编号: 479128
• 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(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C21H25N3O3/c1-13-10-14(2)19-17(11-13)18(12-15(3)22-19)20(25)23-6-4-16(5-7-23)24-8-9-27-21(24)26/h10-12,16H,4-9H2,1-3H3
• InChIKey: XMPFMAVBPNUMHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,6,8-trimethylquinoline-4-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[1-(2,6,8-trimethylquinoline-4-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• 别名: 3-{1-[(2,6,8-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): 2.2834775
• LogD (pH = 7.4): 2.288508
• Log P: 2.2885725
• 摩尔折射率: 102.9019 cm^3
• 极化性: 40.24358 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