2-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-oxaspiro[4.5]decane-4-carboxamide

• ChemBase编号: 784749
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C1(C2(OC(=O)C1)CCCCC2)C(=O)NCc1noc(c1)c1ccccc1
• Canonical SMILES: O=C(C1CC(=O)OC21CCCCC2)NCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C20H22N2O4/c23-18-12-16(20(25-18)9-5-2-6-10-20)19(24)21-13-15-11-17(26-22-15)14-7-3-1-4-8-14/h1,3-4,7-8,11,16H,2,5-6,9-10,12-13H2,(H,21,24)
• InChIKey: HCLBDRDRYITHOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-oxaspiro[4.5]decane-4-carboxamide
• IUPAC传统名: 2-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-oxaspiro[4.5]decane-4-carboxamide
• 别名: 2-oxo-N-[(5-phenylisoxazol-3-yl)methyl]-1-oxaspiro[4.5]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.763593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4056923
• LogD (pH = 7.4): 2.4056926
• Log P: 2.4056928
• 摩尔折射率: 94.5628 cm^3
• 极化性: 38.03784 Å^3
• 极化表面积: 81.43 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: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.02
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 4