1'-[(2-methyl-1,3-oxazol-4-yl)methyl]spiro[indene-1,4'-piperidine]

• ChemBase编号: 422258
• 分子式: C18H20N2O
• 平均质量: 280.3642
• 单一同位素质量: 280.15756327
• SMILES: n1c(coc1C)CN1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: Cc1occ(n1)CN1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C18H20N2O/c1-14-19-16(13-21-14)12-20-10-8-18(9-11-20)7-6-15-4-2-3-5-17(15)18/h2-7,13H,8-12H2,1H3
• InChIKey: YZROIJSSGFLDDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(2-methyl-1,3-oxazol-4-yl)methyl]spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-[(2-methyl-1,3-oxazol-4-yl)methyl]spiro[indene-1,4'-piperidine]
• 别名: 1'-[(2-methyl-1,3-oxazol-4-yl)methyl]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): 0.15827528
• LogD (pH = 7.4): 1.881076
• Log P: 2.4027808
• 摩尔折射率: 84.8449 cm^3
• 极化性: 32.303802 Å^3
• 极化表面积: 29.27 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: 2.17
• LOG S: -2.09
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 2