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

• ChemBase编号: 842838
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: c1(nc(c(o1)C)CN1CCN(CC1)CCCC)c1c(ccc(c1)OC)F
• Canonical SMILES: CCCCN1CCN(CC1)Cc1nc(oc1C)c1cc(OC)ccc1F
• InChI: InChI=1S/C20H28FN3O2/c1-4-5-8-23-9-11-24(12-10-23)14-19-15(2)26-20(22-19)17-13-16(25-3)6-7-18(17)21/h6-7,13H,4-5,8-12,14H2,1-3H3
• InChIKey: CWWRFLFRYUJEMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46578175
• LogD (pH = 7.4): 2.221585
• Log P: 3.3183868
• 摩尔折射率: 111.6425 cm^3
• 极化性: 39.41984 Å^3
• 极化表面积: 41.74 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: 2.99
• LOG S: -3.38
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 7