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

• ChemBase编号: 324204
• 分子式: C23H19FN2O4
• 平均质量: 406.4063632
• 单一同位素质量: 406.13288532
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)NCc1c(F)cccc1
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C23H19FN2O4/c1-28-21-10-11-22(18-8-4-3-7-17(18)21)29-14-16-12-20(26-30-16)23(27)25-13-15-6-2-5-9-19(15)24/h2-12H,13-14H2,1H3,(H,25,27)
• InChIKey: RXICQMGTTUUHMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.067579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9837413
• LogD (pH = 7.4): 3.9837332
• Log P: 3.9837415
• 摩尔折射率: 109.7988 cm^3
• 极化性: 42.376038 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 4.71
• LOG S: -6.17
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6