N-(2-hydroxypropyl)-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 843794
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1(nc(oc1)COc1cc2c(ccc(c2)OC)cc1)C(=O)N(CC(O)C)C
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N(CC(O)C)C
• InChI: InChI=1S/C20H22N2O5/c1-13(23)10-22(2)20(24)18-11-27-19(21-18)12-26-17-7-5-14-4-6-16(25-3)8-15(14)9-17/h4-9,11,13,23H,10,12H2,1-3H3
• InChIKey: BNTZQDOMLUQSOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.268569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7972268
• LogD (pH = 7.4): 1.7972268
• Log P: 1.7972268
• 摩尔折射率: 99.2945 cm^3
• 极化性: 39.26536 Å^3
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.33
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 7