5-(4-acetyl-2-methoxyphenoxymethyl)-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 672686
• 分子式: C21H24N4O5
• 平均质量: 412.43906
• 单一同位素质量: 412.17466989
• SMILES: c1(noc(c1)COc1c(cc(C(=O)C)cc1)OC)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc(cc1OC)C(=O)C)CCn1cccn1
• InChI: InChI=1S/C21H24N4O5/c1-4-24(10-11-25-9-5-8-22-25)21(27)18-13-17(30-23-18)14-29-19-7-6-16(15(2)26)12-20(19)28-3/h5-9,12-13H,4,10-11,14H2,1-3H3
• InChIKey: UGCDTSPZLVTZOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetyl-2-methoxyphenoxymethyl)-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-acetyl-2-methoxyphenoxymethyl)-N-ethyl-N-[2-(pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-acetyl-2-methoxyphenoxy)methyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 16.135126
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4946694
• LogD (pH = 7.4): 1.4948004
• Log P: 1.4948021
• 摩尔折射率: 121.5601 cm^3
• 极化性: 41.360504 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.49
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 8