3-(3-hydroxy-1,2-oxazol-5-yl)-N-methyl-N-[1-(naphthalen-2-yl)ethyl]propanamide

• ChemBase编号: 413181
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: n1c(cc(o1)CCC(=O)N(C(c1cc2c(cc1)cccc2)C)C)O
• Canonical SMILES: O=C(N(C(c1ccc2c(c1)cccc2)C)C)CCc1onc(c1)O
• InChI: InChI=1S/C19H20N2O3/c1-13(15-8-7-14-5-3-4-6-16(14)11-15)21(2)19(23)10-9-17-12-18(22)20-24-17/h3-8,11-13H,9-10H2,1-2H3,(H,20,22)
• InChIKey: OUIAFXVSCOIJMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-methyl-N-[1-(naphthalen-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-methyl-N-[1-(naphthalen-2-yl)ethyl]propanamide
• 别名: 3-(3-hydroxyisoxazol-5-yl)-N-methyl-N-[1-(2-naphthyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1207552
• LogD (pH = 7.4): 1.9102331
• Log P: 3.2460284
• 摩尔折射率: 92.8317 cm^3
• 极化性: 36.262024 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.97
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5