2-(naphthalen-2-yloxy)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 860097
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c1(nc(on1)CNC(=O)C(Oc1cc2c(cc1)cccc2)C)c1ncccn1
• Canonical SMILES: CC(C(=O)NCc1onc(n1)c1ncccn1)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H17N5O3/c1-13(27-16-8-7-14-5-2-3-6-15(14)11-16)20(26)23-12-17-24-19(25-28-17)18-21-9-4-10-22-18/h2-11,13H,12H2,1H3,(H,23,26)
• InChIKey: NIGHCLBIFFTDJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(naphthalen-2-yloxy)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: 2-(naphthalen-2-yloxy)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: 2-(2-naphthyloxy)-N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.111915
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1111927
• LogD (pH = 7.4): 3.111185
• Log P: 3.1111927
• 摩尔折射率: 123.1748 cm^3
• 极化性: 39.623295 Å^3
• 极化表面积: 103.03 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: 7
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.32
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 6