N-ethyl-2-(3-methoxyphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 585618
• 分子式: C15H18N2O4
• 平均质量: 290.31442
• 单一同位素质量: 290.12665707
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1cccc(c1)OC)C
• InChI: InChI=1S/C15H18N2O4/c1-4-17(2)15(18)13-9-21-14(16-13)10-20-12-7-5-6-11(8-12)19-3/h5-9H,4,10H2,1-3H3
• InChIKey: CBYBFCKEMPHNDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.438085
• LogD (pH = 7.4): 1.438085
• Log P: 1.438085
• 摩尔折射率: 76.8818 cm^3
• 极化性: 29.347023 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: -0.04
• LOG S: -2.59
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6