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

• ChemBase编号: 504710
• 分子式: C19H24FN3O4
• 平均质量: 377.4099632
• 单一同位素质量: 377.17508448
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)OCC)CC1)c1c(ccc(c1)OC)F
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1nc(oc1C)c1cc(OC)ccc1F
• InChI: InChI=1S/C19H24FN3O4/c1-4-26-19(24)23-9-7-22(8-10-23)12-17-13(2)27-18(21-17)15-11-14(25-3)5-6-16(15)20/h5-6,11H,4,7-10,12H2,1-3H3
• InChIKey: BDJGQPLGQPIGFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8057978
• LogD (pH = 7.4): 2.1895447
• Log P: 2.1974812
• 摩尔折射率: 108.4123 cm^3
• 极化性: 38.018936 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.54
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 3