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

• ChemBase编号: 386577
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: c1(C(=O)N2CCC3(C=Cc4c3cccc4)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C19H20N2O2/c1-2-16-17(20-13-23-16)18(22)21-11-9-19(10-12-21)8-7-14-5-3-4-6-15(14)19/h3-8,13H,2,9-12H2,1H3
• InChIKey: KHWBKGJALQTFTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5-ethyl-1,3-oxazole-4-carbonyl)spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-(5-ethyl-1,3-oxazole-4-carbonyl)spiro[indene-1,4'-piperidine]
• 别名: 1'-[(5-ethyl-1,3-oxazol-4-yl)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): 2.6627738
• LogD (pH = 7.4): 2.6627738
• Log P: 2.6627738
• 摩尔折射率: 90.5572 cm^3
• 极化性: 33.609665 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: 2.26
• LOG S: -3.38
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2