N-[2-(furan-2-yl)ethyl]-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

• ChemBase编号: 474200
• 分子式: C16H21NO4
• 平均质量: 291.34224
• 单一同位素质量: 291.14705816
• SMILES: C1(C2(OC(=O)C1)CCCCC2)C(=O)NCCc1occc1
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)NCCc1ccco1
• InChI: InChI=1S/C16H21NO4/c18-14-11-13(16(21-14)7-2-1-3-8-16)15(19)17-9-6-12-5-4-10-20-12/h4-5,10,13H,1-3,6-9,11H2,(H,17,19)
• InChIKey: HWVNLYOSHYKENH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)ethyl]-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)ethyl]-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• 别名: N-[2-(2-furyl)ethyl]-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.122046
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5126554
• LogD (pH = 7.4): 1.5126555
• Log P: 1.5126555
• 摩尔折射率: 75.8856 cm^3
• 极化性: 29.849665 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.37
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 4