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

• ChemBase编号: 404728
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: c1(nc(c(o1)C)CN1C(COC)CCCC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COCC1CCCCN1Cc1nc(oc1C)c1ccc(cc1F)OC
• InChI: InChI=1S/C19H25FN2O3/c1-13-18(11-22-9-5-4-6-14(22)12-23-2)21-19(25-13)16-8-7-15(24-3)10-17(16)20/h7-8,10,14H,4-6,9,11-12H2,1-3H3
• InChIKey: BJXQRUUTVIMHSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7120324
• LogD (pH = 7.4): 2.4477482
• Log P: 3.0105257
• 摩尔折射率: 104.5745 cm^3
• 极化性: 36.756256 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.39
• LOG S: -2.56
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4