3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(morpholin-4-yl)propyl]propanamide

• ChemBase编号: 749280
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(nc(on1)CCC(=O)NCCCN1CCOCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)CCC(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C19H26N4O4/c1-25-16-6-3-2-5-15(16)19-21-18(27-22-19)8-7-17(24)20-9-4-10-23-11-13-26-14-12-23/h2-3,5-6H,4,7-14H2,1H3,(H,20,24)
• InChIKey: DEOLFZRWYZHPDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(morpholin-4-yl)propyl]propanamide
• IUPAC传统名: 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(morpholin-4-yl)propyl]propanamide
• 别名: 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-morpholin-4-ylpropyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.218691
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.33322144
• LogD (pH = 7.4): 1.03446
• Log P: 1.1811368
• 摩尔折射率: 112.5603 cm^3
• 极化性: 39.37348 Å^3
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.32
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 9