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

• ChemBase编号: 457694
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CCN(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H25N3O4/c1-17-3-5-18(6-4-17)25-11-13-26(14-12-25)23(27)21-15-30-22(24-21)16-29-20-9-7-19(28-2)8-10-20/h3-10,15H,11-14,16H2,1-2H3
• InChIKey: XIUKPNULLCHLJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.323313
• LogD (pH = 7.4): 3.3328156
• Log P: 3.3329382
• 摩尔折射率: 113.723 cm^3
• 极化性: 42.925255 Å^3
• 极化表面积: 68.04 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: 0
• Log P: 2.3
• LOG S: -4.38
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5