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

• ChemBase编号: 831656
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c1(C(=O)N2CCC3(C=Cc4c3cccc4)CC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC2(CC1)C=Cc1c2cccc1)C
• InChI: InChI=1S/C20H22N2O2/c1-3-17-18(14(2)24-21-17)19(23)22-12-10-20(11-13-22)9-8-15-6-4-5-7-16(15)20/h4-9H,3,10-13H2,1-2H3
• InChIKey: XAILVVKFNAEGLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)spiro[indene-1,4'-piperidine]
• 别名: 1'-[(3-ethyl-5-methylisoxazol-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): 3.0089543
• LogD (pH = 7.4): 3.008961
• Log P: 3.0089612
• 摩尔折射率: 96.3562 cm^3
• 极化性: 35.37065 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: 2.68
• LOG S: -3.84
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2