3-(4-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)propanamide

• ChemBase编号: 473447
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(nc(c(o1)C)CN1CCN(CCC(=O)N)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: NC(=O)CCN1CCN(CC1)Cc1nc(oc1C)c1cccc2c1cccc2
• InChI: InChI=1S/C22H26N4O2/c1-16-20(15-26-13-11-25(12-14-26)10-9-21(23)27)24-22(28-16)19-8-4-6-17-5-2-3-7-18(17)19/h2-8H,9-15H2,1H3,(H2,23,27)
• InChIKey: YSDCQUGMFXNAKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)propanamide
• IUPAC传统名: 3-(4-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)propanamide
• 别名: 3-(4-{[5-methyl-2-(1-naphthyl)-1,3-oxazol-4-yl]methyl}-1-piperazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.981183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58797777
• LogD (pH = 7.4): 1.1792653
• Log P: 1.9069872
• 摩尔折射率: 120.1457 cm^3
• 极化性: 44.14886 Å^3
• 极化表面积: 75.6 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: 2.7
• LOG S: -1.19
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6