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

• ChemBase编号: 694112
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: n1c(onc1CCNC(=O)CC1NCCOC1)C1CCCC1
• Canonical SMILES: O=C(CC1COCCN1)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C15H24N4O3/c20-14(9-12-10-21-8-7-16-12)17-6-5-13-18-15(22-19-13)11-3-1-2-4-11/h11-12,16H,1-10H2,(H,17,20)
• InChIKey: RPIKUNLFPDZTIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.164702
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6320779
• LogD (pH = 7.4): 0.096710406
• Log P: 0.6692561
• 摩尔折射率: 81.4217 cm^3
• 极化性: 31.33189 Å^3
• 极化表面积: 89.28 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: 2
• Log P: -0.8
• LOG S: -2.08
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6