1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methoxyethyl)piperazine

• ChemBase编号: 531671
• 分子式: C18H23F2N3O2
• 平均质量: 351.3909264
• 单一同位素质量: 351.17583343
• SMILES: c1(nc(c(o1)C)CN1CCN(CC1)CCOC)c1c(c(F)ccc1)F
• Canonical SMILES: COCCN1CCN(CC1)Cc1nc(oc1C)c1cccc(c1F)F
• InChI: InChI=1S/C18H23F2N3O2/c1-13-16(12-23-8-6-22(7-9-23)10-11-24-2)21-18(25-13)14-4-3-5-15(19)17(14)20/h3-5H,6-12H2,1-2H3
• InChIKey: YNVVCDPNSYEHQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09551002
• LogD (pH = 7.4): 1.7920216
• Log P: 2.2478855
• 摩尔折射率: 102.5656 cm^3
• 极化性: 35.457756 Å^3
• 极化表面积: 41.74 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: 2.73
• LOG S: -1.19
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5