4-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-2-one

• ChemBase编号: 520122
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c1(C(=O)N2CC(=O)NCC2)noc(c1)COc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C17H19N3O5/c1-11-3-4-14(15(7-11)23-2)24-10-12-8-13(19-25-12)17(22)20-6-5-18-16(21)9-20/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,18,21)
• InChIKey: RYLLCYVZTDWPJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.817357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58737886
• LogD (pH = 7.4): 0.5873774
• Log P: 0.58737886
• 摩尔折射率: 89.292 cm^3
• 极化性: 33.507404 Å^3
• 极化表面积: 93.9 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: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.99
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 4