1-methyl-4-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-2-phenylpiperazine

• ChemBase编号: 343495
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(C(=O)N2CC(N(CC2)C)c2ccccc2)noc(c1)COc1cnc(cc1)C
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)c1noc(c1)COc1ccc(nc1)C
• InChI: InChI=1S/C22H24N4O3/c1-16-8-9-18(13-23-16)28-15-19-12-20(24-29-19)22(27)26-11-10-25(2)21(14-26)17-6-4-3-5-7-17/h3-9,12-13,21H,10-11,14-15H2,1-2H3
• InChIKey: RHSHZZSYHXEMLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6869789
• LogD (pH = 7.4): 1.9821807
• Log P: 2.0534945
• 摩尔折射率: 109.7206 cm^3
• 极化性: 41.733597 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.38
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5