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

• ChemBase编号: 362681
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NCCc1c[nH]nc1
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)NCCc1c[nH]nc1
• InChI: InChI=1S/C17H18N4O4/c1-23-13-3-2-4-14(7-13)24-11-15-8-16(21-25-15)17(22)18-6-5-12-9-19-20-10-12/h2-4,7-10H,5-6,11H2,1H3,(H,18,22)(H,19,20)
• InChIKey: JYBBRXVCGAMCJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.17
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 2
• Log P: 0.2

JChem

• 摩尔折射率: 91.5746 cm^3
• 极化性: 33.936275 Å^3
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.173235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4442669
• LogD (pH = 7.4): 1.4443997
• Log P: 1.4444079