1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(2-methoxyethyl)piperidine

• ChemBase编号: 400469
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: c1(nc(c(o1)C)CN1C(CCOC)CCCC1)c1c(ccc(c1)OC)F
• Canonical SMILES: COCCC1CCCCN1Cc1nc(oc1C)c1cc(OC)ccc1F
• InChI: InChI=1S/C20H27FN2O3/c1-14-19(13-23-10-5-4-6-15(23)9-11-24-2)22-20(26-14)17-12-16(25-3)7-8-18(17)21/h7-8,12,15H,4-6,9-11,13H2,1-3H3
• InChIKey: KTEMDPXTUIRYNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.28106174
• LogD (pH = 7.4): 2.0463414
• Log P: 3.0704856
• 摩尔折射率: 109.4399 cm^3
• 极化性: 38.59657 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -2.78
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5