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

• ChemBase编号: 505761
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c(onc1CNC(=O)C(N1CCOCC1)c1cnccc1)C1CCCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H25N5O3/c25-18(21-13-16-22-19(27-23-16)14-4-1-2-5-14)17(15-6-3-7-20-12-15)24-8-10-26-11-9-24/h3,6-7,12,14,17H,1-2,4-5,8-11,13H2,(H,21,25)
• InChIKey: RXMKEYGAZNATEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.23281
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2481664
• LogD (pH = 7.4): 1.3010068
• Log P: 1.3017263
• 摩尔折射率: 99.8484 cm^3
• 极化性: 38.161476 Å^3
• 极化表面积: 93.38 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: 1
• Log P: 0.82
• LOG S: -1.31
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6