1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-2-methyl-4-phenylpiperazine

• ChemBase编号: 518696
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c1(C(=O)N2C(CN(CC2)c2ccccc2)C)noc(c1)COc1c(cccc1C)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1noc(c1)COc1c(C)cccc1C)c1ccccc1
• InChI: InChI=1S/C24H27N3O3/c1-17-8-7-9-18(2)23(17)29-16-21-14-22(25-30-21)24(28)27-13-12-26(15-19(27)3)20-10-5-4-6-11-20/h4-11,14,19H,12-13,15-16H2,1-3H3
• InChIKey: RUOZWWJARFKHRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-2-methyl-4-phenylpiperazine
• IUPAC传统名: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-2-methyl-4-phenylpiperazine
• 别名: 1-({5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-2-methyl-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6848083
• LogD (pH = 7.4): 4.6900277
• Log P: 4.6900945
• 摩尔折射率: 118.0029 cm^3
• 极化性: 44.007423 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: 3.65
• LOG S: -6.07
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5