5-(4-acetyl-2-methoxyphenoxymethyl)-N-methyl-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 574339
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: c1(noc(c1)COc1c(cc(C(=O)C)cc1)OC)C(=O)N(CC(C)C)C
• Canonical SMILES: COc1cc(ccc1OCc1onc(c1)C(=O)N(CC(C)C)C)C(=O)C
• InChI: InChI=1S/C19H24N2O5/c1-12(2)10-21(4)19(23)16-9-15(26-20-16)11-25-17-7-6-14(13(3)22)8-18(17)24-5/h6-9,12H,10-11H2,1-5H3
• InChIKey: CDDKNGWOSCUQEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetyl-2-methoxyphenoxymethyl)-N-methyl-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-acetyl-2-methoxyphenoxymethyl)-N-methyl-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-acetyl-2-methoxyphenoxy)methyl]-N-isobutyl-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.135126
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1527164
• LogD (pH = 7.4): 2.1527164
• Log P: 2.1527164
• 摩尔折射率: 97.5633 cm^3
• 极化性: 36.775246 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: 0.97
• LOG S: -2.66
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 8