5-butyl-1-(3-methylphenyl)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-2-one

• ChemBase编号: 485645
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)CN(C(=O)CN2C(=O)OCC2)C(C1)CCCC)c1cc(ccc1)C
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)CN1CCOC1=O)c1cccc(c1)C
• InChI: InChI=1S/C20H27N3O4/c1-3-4-7-17-12-22(16-8-5-6-15(2)11-16)19(25)14-23(17)18(24)13-21-9-10-27-20(21)26/h5-6,8,11,17H,3-4,7,9-10,12-14H2,1-2H3
• InChIKey: CBNQUAAVABLDSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1-(3-methylphenyl)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-2-one
• IUPAC传统名: 5-butyl-1-(3-methylphenyl)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-2-one
• 别名: 5-butyl-1-(3-methylphenyl)-4-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.288474
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9297053
• LogD (pH = 7.4): 1.9297053
• Log P: 1.9297053
• 摩尔折射率: 100.3089 cm^3
• 极化性: 38.916206 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.37
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6