3-benzyl-4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperazin-2-one

• ChemBase编号: 396662
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N2C(C(=O)NCC2)Cc2ccccc2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCNC(=O)C1Cc1ccccc1)C
• InChI: InChI=1S/C18H21N3O3/c1-3-15-20-12(2)16(24-15)18(23)21-10-9-19-17(22)14(21)11-13-7-5-4-6-8-13/h4-8,14H,3,9-11H2,1-2H3,(H,19,22)
• InChIKey: DFEJKMZEYYRYRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.61586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0363833
• LogD (pH = 7.4): 1.0363836
• Log P: 1.0363839
• 摩尔折射率: 89.1232 cm^3
• 极化性: 33.831524 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.92
• LOG S: -2.11
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4