5-(4-acetylphenoxymethyl)-N-[1-(3-methoxyphenyl)ethyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 342291
• 分子式: C23H24N2O5
• 平均质量: 408.44706
• 单一同位素质量: 408.16852188
• SMILES: c1(C(=O)N(C(c2cc(OC)ccc2)C)C)noc(c1)COc1ccc(C(=O)C)cc1
• Canonical SMILES: COc1cccc(c1)C(N(C(=O)c1noc(c1)COc1ccc(cc1)C(=O)C)C)C
• InChI: InChI=1S/C23H24N2O5/c1-15(18-6-5-7-20(12-18)28-4)25(3)23(27)22-13-21(30-24-22)14-29-19-10-8-17(9-11-19)16(2)26/h5-13,15H,14H2,1-4H3
• InChIKey: DAKDDCUZWZUWEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetylphenoxymethyl)-N-[1-(3-methoxyphenyl)ethyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-acetylphenoxymethyl)-N-[1-(3-methoxyphenyl)ethyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-acetylphenoxy)methyl]-N-[1-(3-methoxyphenyl)ethyl]-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 16.268597
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0494614
• LogD (pH = 7.4): 3.0494614
• Log P: 3.0494614
• 摩尔折射率: 112.8505 cm^3
• 极化性: 42.64911 Å^3
• 极化表面积: 81.87 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: 0
• Log P: 2.95
• LOG S: -3.79
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 7