5-butyl-4-(5-methyl-1,3-oxazole-4-carbonyl)-1-(3-phenylphenyl)piperazin-2-one

• ChemBase编号: 444609
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: c1(C(=O)N2CC(=O)N(CC2CCCC)c2cc(c3ccccc3)ccc2)ncoc1C
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)c1ncoc1C)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C25H27N3O3/c1-3-4-12-22-15-27(21-13-8-11-20(14-21)19-9-6-5-7-10-19)23(29)16-28(22)25(30)24-18(2)31-17-26-24/h5-11,13-14,17,22H,3-4,12,15-16H2,1-2H3
• InChIKey: XZXIPZRPXIKZEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-4-(5-methyl-1,3-oxazole-4-carbonyl)-1-(3-phenylphenyl)piperazin-2-one
• IUPAC传统名: 5-butyl-4-(5-methyl-1,3-oxazole-4-carbonyl)-1-(3-phenylphenyl)piperazin-2-one
• 别名: 1-(3-biphenylyl)-5-butyl-4-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.276527
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8788278
• LogD (pH = 7.4): 3.8788276
• Log P: 3.8788278
• 摩尔折射率: 119.2067 cm^3
• 极化性: 46.651127 Å^3
• 极化表面积: 66.65 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: 3.37
• LOG S: -5.12
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6