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

• ChemBase编号: 753046
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: c1(nc(c(o1)C)CN1CC(NCC1)C)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1CCNC(C1)C)F
• InChI: InChI=1S/C17H22FN3O2/c1-11-9-21(7-6-19-11)10-16-12(2)23-17(20-16)14-8-13(22-3)4-5-15(14)18/h4-5,8,11,19H,6-7,9-10H2,1-3H3
• InChIKey: HSPSPIXIEAPNNY-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}-3-methylpiperazine
• IUPAC传统名: 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperazine
• 别名: 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1200287
• LogD (pH = 7.4): 0.13550767
• Log P: 2.0280147
• 摩尔折射率: 96.893 cm^3
• 极化性: 33.90292 Å^3
• 极化表面积: 50.53 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: 1
• Log P: 2.32
• LOG S: -2.5
• 极化表面积: 50.53 Å^2
• 可自由旋转的化学键: 4