2-(3-methoxyphenoxymethyl)-N-[(5-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 336600
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C18H18N4O4/c1-12-7-20-13(8-19-12)9-21-18(23)16-10-26-17(22-16)11-25-15-5-3-4-14(6-15)24-2/h3-8,10H,9,11H2,1-2H3,(H,21,23)
• InChIKey: QFTGVMBIAPVFAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.038113
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.359556
• LogD (pH = 7.4): 0.35956222
• Log P: 0.35957125
• 摩尔折射率: 91.6046 cm^3
• 极化性: 35.24776 Å^3
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.8
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 6