1'-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]spiro[indene-1,4'-piperidine]

• ChemBase编号: 699505
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: c1(c(onc1C)C)CCN1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: Cc1onc(c1CCN1CCC2(CC1)C=Cc1c2cccc1)C
• InChI: InChI=1S/C20H24N2O/c1-15-18(16(2)23-21-15)8-12-22-13-10-20(11-14-22)9-7-17-5-3-4-6-19(17)20/h3-7,9H,8,10-14H2,1-2H3
• InChIKey: HEKHPJKHJJRPOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]spiro[indene-1,4'-piperidine]
• 别名: 1'-[2-(3,5-dimethyl-4-isoxazolyl)ethyl]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): 0.06796771
• LogD (pH = 7.4): 1.6860875
• Log P: 3.240491
• 摩尔折射率: 96.1552 cm^3
• 极化性: 35.837685 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.07
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3