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

• ChemBase编号: 859134
• 分子式: C22H22N2OS
• 平均质量: 362.48788
• 单一同位素质量: 362.14528433
• SMILES: c1(nc(c(o1)C)CN1CCC2(C=Cc3c2cccc3)CC1)c1cscc1
• Canonical SMILES: Cc1oc(nc1CN1CCC2(CC1)C=Cc1c2cccc1)c1ccsc1
• InChI: InChI=1S/C22H22N2OS/c1-16-20(23-21(25-16)18-7-13-26-15-18)14-24-11-9-22(10-12-24)8-6-17-4-2-3-5-19(17)22/h2-8,13,15H,9-12,14H2,1H3
• InChIKey: QRSUQEQCPCGVMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}spiro[indene-1,4'-piperidine]
• 别名: 1'-{[5-methyl-2-(3-thienyl)-1,3-oxazol-4-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): 1.5601751
• LogD (pH = 7.4): 3.3315177
• Log P: 4.2844896
• 摩尔折射率: 117.7613 cm^3
• 极化性: 41.250256 Å^3
• 极化表面积: 29.27 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: 4.57
• LOG S: -4.99
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3