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

• ChemBase编号: 456257
• 分子式: C26H26N2O2
• 平均质量: 398.49684
• 单一同位素质量: 398.19942808
• SMILES: c1(C(=O)N2CCC3(C=Cc4c3cccc4)CC2)cc(no1)CC(c1ccccc1)C
• Canonical SMILES: O=C(c1onc(c1)CC(c1ccccc1)C)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C26H26N2O2/c1-19(20-7-3-2-4-8-20)17-22-18-24(30-27-22)25(29)28-15-13-26(14-16-28)12-11-21-9-5-6-10-23(21)26/h2-12,18-19H,13-17H2,1H3
• InChIKey: BWDJIJHUEFHHEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[3-(2-phenylpropyl)-1,2-oxazole-5-carbonyl]spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-[3-(2-phenylpropyl)-1,2-oxazole-5-carbonyl]spiro[indene-1,4'-piperidine]
• 别名: 1'-{[3-(2-phenylpropyl)-5-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): 4.594792
• LogD (pH = 7.4): 4.594793
• Log P: 4.594793
• 摩尔折射率: 120.3286 cm^3
• 极化性: 44.97652 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 4.4
• LOG S: -6.75
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4