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

• ChemBase编号: 672354
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1c(noc1C(C)C)CN(C(=O)C(N1CCOCC1)c1cnccc1)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C18H25N5O3/c1-13(2)17-20-15(21-26-17)12-22(3)18(24)16(14-5-4-6-19-11-14)23-7-9-25-10-8-23/h4-6,11,13,16H,7-10,12H2,1-3H3
• InChIKey: RJKKDSRDFWXCDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0880206
• LogD (pH = 7.4): 1.1661814
• Log P: 1.1672691
• 摩尔折射率: 97.3453 cm^3
• 极化性: 37.04562 Å^3
• 极化表面积: 84.59 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: 7
• 质子供体: 0
• Log P: 0.31
• LOG S: -2.1
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6