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

• ChemBase编号: 611079
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: C1(C2(OC(=O)C1)CCCCC2)C(=O)NCCOCc1ccccc1
• Canonical SMILES: O=C(C1CC(=O)OC21CCCCC2)NCCOCc1ccccc1
• InChI: InChI=1S/C19H25NO4/c21-17-13-16(19(24-17)9-5-2-6-10-19)18(22)20-11-12-23-14-15-7-3-1-4-8-15/h1,3-4,7-8,16H,2,5-6,9-14H2,(H,20,22)
• InChIKey: SPXIWQSMFLTHKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.535491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3454735
• LogD (pH = 7.4): 2.3454735
• Log P: 2.3454735
• 摩尔折射率: 89.6728 cm^3
• 极化性: 35.48258 Å^3
• 极化表面积: 64.63 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.26
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 6