3-ethyl-1-[2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]piperazine

• ChemBase编号: 584041
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)N1CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)C(=O)c1coc(n1)COc1cccc(c1)OC
• InChI: InChI=1S/C18H23N3O4/c1-3-13-10-21(8-7-19-13)18(22)16-11-25-17(20-16)12-24-15-6-4-5-14(9-15)23-2/h4-6,9,11,13,19H,3,7-8,10,12H2,1-2H3
• InChIKey: HLPNXPGYMXPTQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]piperazine
• IUPAC传统名: 3-ethyl-1-[2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]piperazine
• 别名: 3-ethyl-1-({2-[(3-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9754093
• LogD (pH = 7.4): 0.7585993
• Log P: 1.484446
• 摩尔折射率: 91.8314 cm^3
• 极化性: 35.658276 Å^3
• 极化表面积: 76.83 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: 1
• Log P: -0.12
• LOG S: -2.93
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 6