3-benzyl-4-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-2-one

• ChemBase编号: 406440
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: c1(C(=O)N2C(C(=O)NCC2)Cc2ccccc2)noc(c1)COc1cc(c(cc1)C)C
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)C(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C24H25N3O4/c1-16-8-9-19(12-17(16)2)30-15-20-14-21(26-31-20)24(29)27-11-10-25-23(28)22(27)13-18-6-4-3-5-7-18/h3-9,12,14,22H,10-11,13,15H2,1-2H3,(H,25,28)
• InChIKey: HQILSWRAKALXDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-4-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-2-one
• IUPAC传统名: 3-benzyl-4-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-2-one
• 别名: 3-benzyl-4-({5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.270664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4835622
• LogD (pH = 7.4): 3.4835615
• Log P: 3.4835622
• 摩尔折射率: 116.9829 cm^3
• 极化性: 44.087963 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.77
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6