N-{[4-(2-methoxyethoxy)phenyl]methyl}-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 757780
• 分子式: C15H18N2O4
• 平均质量: 290.31442
• 单一同位素质量: 290.12665707
• SMILES: c1(ncoc1C)C(=O)NCc1ccc(cc1)OCCOC
• Canonical SMILES: COCCOc1ccc(cc1)CNC(=O)c1ncoc1C
• InChI: InChI=1S/C15H18N2O4/c1-11-14(17-10-21-11)15(18)16-9-12-3-5-13(6-4-12)20-8-7-19-2/h3-6,10H,7-9H2,1-2H3,(H,16,18)
• InChIKey: IWGLXQQYKADBOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methoxyethoxy)phenyl]methyl}-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-{[4-(2-methoxyethoxy)phenyl]methyl}-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[4-(2-methoxyethoxy)benzyl]-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.242704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0946915
• LogD (pH = 7.4): 1.0946915
• Log P: 1.0946915
• 摩尔折射率: 77.6395 cm^3
• 极化性: 29.289762 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.08
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 7