1'-[(3-methyl-1,2-oxazol-5-yl)methyl]spiro[indene-1,4'-piperidine]

• ChemBase编号: 691657
• 分子式: C18H20N2O
• 平均质量: 280.3642
• 单一同位素质量: 280.15756327
• SMILES: c1(onc(c1)C)CN1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: Cc1noc(c1)CN1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C18H20N2O/c1-14-12-16(21-19-14)13-20-10-8-18(9-11-20)7-6-15-4-2-3-5-17(15)18/h2-7,12H,8-11,13H2,1H3
• InChIKey: RTTUBJJZPQWHDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(3-methyl-1,2-oxazol-5-yl)methyl]spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-[(3-methyl-1,2-oxazol-5-yl)methyl]spiro[indene-1,4'-piperidine]
• 别名: 1'-[(3-methylisoxazol-5-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): -0.2080709
• LogD (pH = 7.4): 1.542127
• Log P: 2.6722693
• 摩尔折射率: 86.128 cm^3
• 极化性: 32.30467 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: 2.54
• LOG S: -2.41
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 2