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

• ChemBase编号: 433446
• 分子式: C25H24N2O2
• 平均质量: 384.47026
• 单一同位素质量: 384.18377802
• SMILES: c1(cc(no1)C(c1ccccc1)C)C(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=C(c1onc(c1)C(c1ccccc1)C)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C25H24N2O2/c1-18(19-7-3-2-4-8-19)22-17-23(29-26-22)24(28)27-15-13-25(14-16-27)12-11-20-9-5-6-10-21(20)25/h2-12,17-18H,13-16H2,1H3
• InChIKey: UVGVMXLYLNVJNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[3-(1-phenylethyl)-1,2-oxazole-5-carbonyl]spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-[3-(1-phenylethyl)-1,2-oxazole-5-carbonyl]spiro[indene-1,4'-piperidine]
• 别名: 1'-{[3-(1-phenylethyl)-5-isoxazolyl]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): 4.406191
• LogD (pH = 7.4): 4.4061913
• Log P: 4.4061913
• 摩尔折射率: 115.7535 cm^3
• 极化性: 43.208668 Å^3
• 极化表面积: 46.34 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: 4.25
• LOG S: -6.46
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3