1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine

• ChemBase编号: 486270
• 分子式: C23H23N3OS
• 平均质量: 389.51322
• 单一同位素质量: 389.15618337
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1C(c2nccs2)CCCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1c1nccs1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H23N3OS/c1-16-20(15-26-12-5-4-8-21(26)23-24-11-13-28-23)25-22(27-16)19-10-9-17-6-2-3-7-18(17)14-19/h2-3,6-7,9-11,13-14,21H,4-5,8,12,15H2,1H3
• InChIKey: XMGWCIWWQYEQJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• IUPAC传统名: 1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• 别名: 1-{[5-methyl-2-(2-naphthyl)-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7288952
• LogD (pH = 7.4): 4.630077
• Log P: 4.670569
• 摩尔折射率: 122.5247 cm^3
• 极化性: 45.09734 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.67
• LOG S: -5.03
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4