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

• ChemBase编号: 717604
• 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)NCc1cc(F)ccc1
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C23H19FN2O4/c1-28-21-9-10-22(19-8-3-2-7-18(19)21)29-14-17-12-20(26-30-17)23(27)25-13-15-5-4-6-16(24)11-15/h2-12H,13-14H2,1H3,(H,25,27)
• InChIKey: BOFYXXWXSOYBFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.128812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9837413
• LogD (pH = 7.4): 3.9837341
• Log P: 3.9837415
• 摩尔折射率: 109.7988 cm^3
• 极化性: 42.37617 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: -6.3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6