3-[(4-methoxyphenyl)methyl]-N-[3-(1H-pyrazol-1-yl)propyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 355894
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(cc(no1)Cc1ccc(cc1)OC)C(=O)NCCCn1nccc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(c1)C(=O)NCCCn1cccn1
• InChI: InChI=1S/C18H20N4O3/c1-24-16-6-4-14(5-7-16)12-15-13-17(25-21-15)18(23)19-8-2-10-22-11-3-9-20-22/h3-7,9,11,13H,2,8,10,12H2,1H3,(H,19,23)
• InChIKey: QKAAFMXWJCCTSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-N-[3-(1H-pyrazol-1-yl)propyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-N-[3-(pyrazol-1-yl)propyl]-1,2-oxazole-5-carboxamide
• 别名: 3-(4-methoxybenzyl)-N-[3-(1H-pyrazol-1-yl)propyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• 摩尔折射率: 104.987 cm^3
• 极化性: 34.983086 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.436161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4295511
• LogD (pH = 7.4): 1.429651
• Log P: 1.4296881

Provided by Chembridge

• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.7