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

• ChemBase编号: 552136
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: n1c(oc(c1CN1C(c2nccs2)CCCC1)C)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1oc(c(n1)CN1CCCCC1c1nccs1)C
• InChI: InChI=1S/C18H21N3O2S/c1-12-6-7-16(22-12)17-20-14(13(2)23-17)11-21-9-4-3-5-15(21)18-19-8-10-24-18/h6-8,10,15H,3-5,9,11H2,1-2H3
• InChIKey: MDVSHGPCBDXYNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• IUPAC传统名: 1-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• 别名: 1-{[5-methyl-2-(5-methyl-2-furyl)-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): 2.166848
• LogD (pH = 7.4): 2.9146388
• Log P: 2.9409
• 摩尔折射率: 103.6151 cm^3
• 极化性: 36.216694 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.56
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 4