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

• ChemBase编号: 445298
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1cccc(c1)OC)CCn1cccn1
• InChI: InChI=1S/C19H22N4O4/c1-3-22(10-11-23-9-5-8-20-23)19(24)18-13-17(27-21-18)14-26-16-7-4-6-15(12-16)25-2/h4-9,12-13H,3,10-11,14H2,1-2H3
• InChIKey: ARWFDSNKZFEHDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.937022
• LogD (pH = 7.4): 1.9371529
• Log P: 1.9371545
• 摩尔折射率: 111.1573 cm^3
• 极化性: 37.600124 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.37
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 7