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

• ChemBase编号: 601722
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1c(oc(n1)CCC(=O)NCc1ccc(N2CCOCC2)cc1)c1ccccc1
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccccc1)NCc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C22H24N4O3/c27-20(10-11-21-24-25-22(29-21)18-4-2-1-3-5-18)23-16-17-6-8-19(9-7-17)26-12-14-28-15-13-26/h1-9H,10-16H2,(H,23,27)
• InChIKey: QQPORQSIGSHWDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(morpholin-4-yl)phenyl]methyl}-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
• IUPAC传统名: N-{[4-(morpholin-4-yl)phenyl]methyl}-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
• 别名: N-[4-(4-morpholinyl)benzyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.301049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9581076
• LogD (pH = 7.4): 1.9581329
• Log P: 1.9581332
• 摩尔折射率: 122.2538 cm^3
• 极化性: 42.35139 Å^3
• 极化表面积: 80.49 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: 1.04
• LOG S: -4.86
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7