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

• ChemBase编号: 676505
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)N1CC(=O)N(CC1)CC
• Canonical SMILES: CCN1CCN(CC1=O)C(=O)c1coc(n1)COc1ccc(cc1OC)C
• InChI: InChI=1S/C19H23N3O5/c1-4-21-7-8-22(10-18(21)23)19(24)14-11-27-17(20-14)12-26-15-6-5-13(2)9-16(15)25-3/h5-6,9,11H,4,7-8,10,12H2,1-3H3
• InChIKey: MRQDBZRSTWNZRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.452177
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8983742
• LogD (pH = 7.4): 0.8983742
• Log P: 0.8983742
• 摩尔折射率: 97.6542 cm^3
• 极化性: 37.15835 Å^3
• 极化表面积: 85.11 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: 6
• 质子供体: 0
• Log P: -0.62
• LOG S: -2.7
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 6