1'-(5-phenyl-1,2-oxazole-3-carbonyl)spiro[indene-1,4'-piperidine]

• ChemBase编号: 734312
• 分子式: C23H20N2O2
• 平均质量: 356.4171
• 单一同位素质量: 356.15247789
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C23H20N2O2/c26-22(20-16-21(27-24-20)18-7-2-1-3-8-18)25-14-12-23(13-15-25)11-10-17-6-4-5-9-19(17)23/h1-11,16H,12-15H2
• InChIKey: VLOWANVWBRMOSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5-phenyl-1,2-oxazole-3-carbonyl)spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-(5-phenyl-1,2-oxazole-3-carbonyl)spiro[indene-1,4'-piperidine]
• 别名: 1'-[(5-phenyl-3-isoxazolyl)carbonyl]spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9305706
• LogD (pH = 7.4): 3.9305706
• Log P: 3.9305706
• 摩尔折射率: 106.6298 cm^3
• 极化性: 40.99162 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.47
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2