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

• ChemBase编号: 664369
• 分子式: C23H25N3O5
• 平均质量: 423.4617
• 单一同位素质量: 423.17942092
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)N1CCC(NC(=O)C)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N1CCC(CC1)NC(=O)C
• InChI: InChI=1S/C23H25N3O5/c1-15(27)24-18-7-9-26(10-8-18)23(28)21-13-31-22(25-21)14-30-20-6-4-16-3-5-19(29-2)11-17(16)12-20/h3-6,11-13,18H,7-10,14H2,1-2H3,(H,24,27)
• InChIKey: WDSLGRSZUIDVOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.640641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1007781
• LogD (pH = 7.4): 1.1007781
• Log P: 1.1007781
• 摩尔折射率: 113.409 cm^3
• 极化性: 44.656162 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.6
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6