3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase编号: 851539
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: n1c(noc1CCC(=O)NCc1cc(no1)c1ncccc1)c1ccccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H17N5O3/c26-18(9-10-19-23-20(25-28-19)14-6-2-1-3-7-14)22-13-15-12-17(24-27-15)16-8-4-5-11-21-16/h1-8,11-12H,9-10,13H2,(H,22,26)
• InChIKey: XSWMWTQDMIYOAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}propanamide
• 别名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}propanamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.8579698
• LogD (pH = 7.4): 2.8579779
• Log P: 2.8579786
• 摩尔折射率: 112.3055 cm^3
• 极化性: 39.92723 Å^3
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.276215
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 1.23
• LOG S: -2.99
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1