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

• ChemBase编号: 376839
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)N1CCN(CC1)C
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C21H23N3O4/c1-23-9-11-24(12-10-23)21(25)18-13-15(28-22-18)14-27-20-8-7-19(26-2)16-5-3-4-6-17(16)20/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: LPECBINUSHODGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1300874
• LogD (pH = 7.4): 2.1337163
• Log P: 2.187362
• 摩尔折射率: 105.9166 cm^3
• 极化性: 41.289017 Å^3
• 极化表面积: 68.04 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: 2.66
• LOG S: -2.67
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4