1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperazine

• ChemBase编号: 346175
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(nc(c(o1)C)CN1CC(NCC1)C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN1CCNC(C1)C
• InChI: InChI=1S/C21H25N3O2/c1-14-12-24(11-10-22-14)13-19-15(2)26-21(23-19)18-8-9-20(25-3)17-7-5-4-6-16(17)18/h4-9,14,22H,10-13H2,1-3H3
• InChIKey: VOXZHIHTOBTCJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperazine
• IUPAC传统名: 1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperazine
• 别名: 1-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28210464
• LogD (pH = 7.4): 0.97725403
• Log P: 2.8747895
• 摩尔折射率: 113.1268 cm^3
• 极化性: 41.795727 Å^3
• 极化表面积: 50.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.04
• 极化表面积: 50.53 Å^2
• 可自由旋转的化学键: 4