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

• ChemBase编号: 356307
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: c1(noc(c1)COc1c(OC)cccc1)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: COc1ccccc1OCc1onc(c1)C(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C18H19N3O5/c1-12-8-13(25-19-12)10-21(2)18(22)15-9-14(26-20-15)11-24-17-7-5-4-6-16(17)23-3/h4-9H,10-11H2,1-3H3
• InChIKey: ZPIPTNIBDVGOQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyphenoxymethyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-methoxyphenoxymethyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methoxyphenoxy)methyl]-N-methyl-N-[(3-methylisoxazol-5-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): 1.4911511
• LogD (pH = 7.4): 1.4911554
• Log P: 1.4911555
• 摩尔折射率: 93.9399 cm^3
• 极化性: 34.902866 Å^3
• 极化表面积: 90.83 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: -0.21
• LOG S: -2.94
• 极化表面积: 90.83 Å^2
• 可自由旋转的化学键: 7