1-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-phenylpiperazine

• ChemBase编号: 611250
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)N1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C23H25N3O3/c1-17-8-9-18(2)22(14-17)28-16-20-15-21(24-29-20)23(27)26-12-10-25(11-13-26)19-6-4-3-5-7-19/h3-9,14-15H,10-13,16H2,1-2H3
• InChIKey: BRDRGCQCIABXPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-phenylpiperazine
• IUPAC传统名: 1-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-phenylpiperazine
• 别名: 1-({5-[(2,5-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2698894
• LogD (pH = 7.4): 4.2734737
• Log P: 4.2735195
• 摩尔折射率: 113.5841 cm^3
• 极化性: 42.166252 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -5.92
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5