5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-(1-methoxypropan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 636422
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)NC(COC)C
• Canonical SMILES: COCC(NC(=O)c1noc(c1)COc1ccc(c2c1cccc2)OC)C
• InChI: InChI=1S/C20H22N2O5/c1-13(11-24-2)21-20(23)17-10-14(27-22-17)12-26-19-9-8-18(25-3)15-6-4-5-7-16(15)19/h4-10,13H,11-12H2,1-3H3,(H,21,23)
• InChIKey: FJDJFJNVKNOVJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-(1-methoxypropan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-(1-methoxypropan-2-yl)-1,2-oxazole-3-carboxamide
• 别名: N-(2-methoxy-1-methylethyl)-5-{[(4-methoxy-1-naphthyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.278276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4861658
• LogD (pH = 7.4): 2.4861608
• Log P: 2.486166
• 摩尔折射率: 100.4321 cm^3
• 极化性: 39.348503 Å^3
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.62
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6