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

• ChemBase编号: 747778
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1c(noc1CN1C(CC(=O)Nc2ccc(cc2)C)COCC1)c1ccccc1
• Canonical SMILES: O=C(CC1COCCN1Cc1onc(n1)c1ccccc1)Nc1ccc(cc1)C
• InChI: InChI=1S/C22H24N4O3/c1-16-7-9-18(10-8-16)23-20(27)13-19-15-28-12-11-26(19)14-21-24-22(25-29-21)17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3,(H,23,27)
• InChIKey: HOUAWFCKHYMPOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3627303
• LogD (pH = 7.4): 3.7134485
• Log P: 3.720385
• 摩尔折射率: 122.8021 cm^3
• 极化性: 42.649246 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.39
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6