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

• ChemBase编号: 702214
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(noc(c1)COc1c(OC)cccc1)C(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: COc1ccccc1OCc1onc(c1)C(=O)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C18H20N4O4/c1-21(10-13-9-19-22(2)11-13)18(23)15-8-14(26-20-15)12-25-17-7-5-4-6-16(17)24-3/h4-9,11H,10,12H2,1-3H3
• InChIKey: FMYWLLLNAQWITA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5030185
• LogD (pH = 7.4): 1.5030979
• Log P: 1.5030988
• 摩尔折射率: 106.9323 cm^3
• 极化性: 35.689037 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: 6
• 质子供体: 0
• Log P: -0.59
• LOG S: -2.6
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 7