1-[(3,4-dimethylphenyl)methyl]-4-(5-propyl-1,2-oxazole-4-carbonyl)piperazin-2-one

• ChemBase编号: 652309
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(c(cc3)C)C)CC2)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H25N3O3/c1-4-5-18-17(11-21-26-18)20(25)23-9-8-22(19(24)13-23)12-16-7-6-14(2)15(3)10-16/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3
• InChIKey: DVFDZUGRIOMPHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-(5-propyl-1,2-oxazole-4-carbonyl)piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-(5-propyl-1,2-oxazole-4-carbonyl)piperazin-2-one
• 别名: 1-(3,4-dimethylbenzyl)-4-[(5-propyl-4-isoxazolyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.404121
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5006194
• LogD (pH = 7.4): 2.50062
• Log P: 2.50062
• 摩尔折射率: 101.0727 cm^3
• 极化性: 37.42422 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.01
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5