1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-4-methylpiperidine

• ChemBase编号: 613926
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)N1CCC(CC1)C
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N1CCC(CC1)C
• InChI: InChI=1S/C22H24N2O4/c1-15-7-9-24(10-8-15)22(25)20-13-28-21(23-20)14-27-19-6-4-16-3-5-18(26-2)11-17(16)12-19/h3-6,11-13,15H,7-10,14H2,1-2H3
• InChIKey: JOVUYMFJIWRGQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-4-methylpiperidine
• IUPAC传统名: 1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-4-methylpiperidine
• 别名: 1-[(2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]-4-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.208139
• LogD (pH = 7.4): 3.208139
• Log P: 3.208139
• 摩尔折射率: 105.274 cm^3
• 极化性: 41.590862 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.4
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4