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

• ChemBase编号: 347150
• 分子式: C19H24FN3O4
• 平均质量: 377.4099632
• 单一同位素质量: 377.17508448
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1nc(oc1C)c1ccc(c(c1)OC)F
• InChI: InChI=1S/C19H24FN3O4/c1-4-26-19(24)23-9-7-22(8-10-23)12-16-13(2)27-18(21-16)14-5-6-15(20)17(11-14)25-3/h5-6,11H,4,7-10,12H2,1-3H3
• InChIKey: APWKPKXLZSHNBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[2-(4-fluoro-3-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): 1.7631227
• LogD (pH = 7.4): 2.1881795
• Log P: 2.1974812
• 摩尔折射率: 108.4123 cm^3
• 极化性: 38.011444 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: 3.19
• LOG S: -3.8
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 3