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

• ChemBase编号: 731335
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: c1(nc(c(o1)C)CN1CC(N(CC1)C(C)C)CC)c1c(ccc(c1)OC)F
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1nc(oc1C)c1cc(OC)ccc1F
• InChI: InChI=1S/C21H30FN3O2/c1-6-16-12-24(9-10-25(16)14(2)3)13-20-15(4)27-21(23-20)18-11-17(26-5)7-8-19(18)22/h7-8,11,14,16H,6,9-10,12-13H2,1-5H3
• InChIKey: UQYGJDDESDRUCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5762968
• LogD (pH = 7.4): 2.2258286
• Log P: 3.706968
• 摩尔折射率: 115.8791 cm^3
• 极化性: 41.260094 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: 3.3
• LOG S: -3.75
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6