2-(furan-2-yl)-N-[1-(morpholin-4-ylmethyl)cyclohexyl]-2-oxoacetamide

• ChemBase编号: 486569
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C(=O)(C(=O)NC1(CN2CCOCC2)CCCCC1)c1occc1
• Canonical SMILES: O=C(C(=O)c1ccco1)NC1(CCCCC1)CN1CCOCC1
• InChI: InChI=1S/C17H24N2O4/c20-15(14-5-4-10-23-14)16(21)18-17(6-2-1-3-7-17)13-19-8-11-22-12-9-19/h4-5,10H,1-3,6-9,11-13H2,(H,18,21)
• InChIKey: AGYUSHZYOUBQPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-[1-(morpholin-4-ylmethyl)cyclohexyl]-2-oxoacetamide
• IUPAC传统名: 2-(furan-2-yl)-N-[1-(morpholin-4-ylmethyl)cyclohexyl]-2-oxoacetamide
• 别名: 2-(2-furyl)-N-[1-(morpholin-4-ylmethyl)cyclohexyl]-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.837516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74732596
• LogD (pH = 7.4): 1.4664748
• Log P: 1.4906509
• 摩尔折射率: 85.3629 cm^3
• 极化性: 33.196957 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5