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

• ChemBase编号: 617443
• 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)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)N(C(C)C)C
• InChI: InChI=1S/C16H20N2O4/c1-11(2)18(3)16(19)15-9-14(22-17-15)10-21-13-7-5-6-12(8-13)20-4/h5-9,11H,10H2,1-4H3
• InChIKey: FICMIRYCXLKJAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-methyl-N-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-isopropyl-5-(3-methoxyphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-isopropyl-5-[(3-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: 31.183615 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: 0.54
• LOG S: -1.88
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6