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

• ChemBase编号: 585926
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C18H20N4O4/c1-21(9-13-8-19-22(2)10-13)18(23)16-11-26-17(20-16)12-25-15-6-4-5-14(7-15)24-3/h4-8,10-11H,9,12H2,1-3H3
• InChIKey: MFPHSDJSQUWSFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2335298
• LogD (pH = 7.4): 1.2336092
• Log P: 1.2336102
• 摩尔折射率: 105.6492 cm^3
• 极化性: 35.683334 Å^3
• 极化表面积: 82.62 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: 0
• Log P: 0.76
• LOG S: -2.12
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6