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

• ChemBase编号: 556115
• 分子式: C26H28N2O3
• 平均质量: 416.51212
• 单一同位素质量: 416.20999277
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: COc1cc(ccc1OC)c1oc(c(n1)CN1CCC2(CC1)C=Cc1c2cccc1)C
• InChI: InChI=1S/C26H28N2O3/c1-18-22(27-25(31-18)20-8-9-23(29-2)24(16-20)30-3)17-28-14-12-26(13-15-28)11-10-19-6-4-5-7-21(19)26/h4-11,16H,12-15,17H2,1-3H3
• InChIKey: DGANTZXFIQJGHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}spiro[indene-1,4'-piperidine]
• 别名: 1'-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4170002
• LogD (pH = 7.4): 3.1842923
• Log P: 4.188705
• 摩尔折射率: 133.5819 cm^3
• 极化性: 47.619865 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.38
• LOG S: -4.74
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3