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

• ChemBase编号: 510853
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: C(=O)(N1C(CC(=O)NCCc2nc(no2)CC)COCC1)N1CCCC1
• Canonical SMILES: CCc1noc(n1)CCNC(=O)CC1COCCN1C(=O)N1CCCC1
• InChI: InChI=1S/C17H27N5O4/c1-2-14-19-16(26-20-14)5-6-18-15(23)11-13-12-25-10-9-22(13)17(24)21-7-3-4-8-21/h13H,2-12H2,1H3,(H,18,23)
• InChIKey: LENRRLNNNFTWHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.167907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.05933836
• LogD (pH = 7.4): 0.059338525
• Log P: 0.059338532
• 摩尔折射率: 95.0244 cm^3
• 极化性: 35.904533 Å^3
• 极化表面积: 100.8 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: -0.59
• LOG S: -2.67
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6