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

• ChemBase编号: 483178
• 分子式: C26H28N2O3
• 平均质量: 416.51212
• 单一同位素质量: 416.20999277
• SMILES: c1(nc(c(o1)C)CN1CCC2(C=Cc3c2cccc3)CC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN1CCC2(CC1)C=Cc1c2cccc1)C
• InChI: InChI=1S/C26H28N2O3/c1-18-22(27-25(31-18)20-8-6-10-23(29-2)24(20)30-3)17-28-15-13-26(14-16-28)12-11-19-7-4-5-9-21(19)26/h4-12H,13-17H2,1-3H3
• InChIKey: WTCVSMJRVAGZLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}spiro[indene-1,4'-piperidine]
• 别名: 1'-{[2-(2,3-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): 1.4552847
• LogD (pH = 7.4): 3.2259946
• Log P: 4.188705
• 摩尔折射率: 133.5819 cm^3
• 极化性: 47.62688 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: 3.83
• LOG S: -4.66
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3