5-(2-methoxyphenoxymethyl)-N-methyl-N-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 553344
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: c1(C(=O)N(C(C)C)C)noc(c1)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1onc(c1)C(=O)N(C(C)C)C
• InChI: InChI=1S/C16H20N2O4/c1-11(2)18(3)16(19)13-9-12(22-17-13)10-21-15-8-6-5-7-14(15)20-4/h5-9,11H,10H2,1-4H3
• InChIKey: FLBWOYJWJDIJSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1241486
• LogD (pH = 7.4): 2.1241486
• Log P: 2.1241486
• 摩尔折射率: 82.5837 cm^3
• 极化性: 31.185085 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.57
• LOG S: -1.91
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6