2-(morpholin-4-yl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(pyridin-3-yl)acetamide

• ChemBase编号: 330235
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: n1c(noc1CCNC(=O)C(N1CCOCC1)c1cnccc1)c1ccccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H23N5O3/c27-21(19(17-7-4-9-22-15-17)26-11-13-28-14-12-26)23-10-8-18-24-20(25-29-18)16-5-2-1-3-6-16/h1-7,9,15,19H,8,10-14H2,(H,23,27)
• InChIKey: DQLIHTVXHDRJGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(pyridin-3-yl)acetamide
• 别名: 2-(4-morpholinyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.8149805
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6935458
• LogD (pH = 7.4): 1.7789717
• Log P: 1.7801707
• 摩尔折射率: 118.7333 cm^3
• 极化性: 41.842384 Å^3
• 极化表面积: 93.38 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: 7
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.14
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 7