methyl 2-[1-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazol-4-yl)-N-methylformamido]acetate

• ChemBase编号: 440588
• 分子式: C19H23FN4O4
• 平均质量: 390.4087232
• 单一同位素质量: 390.17033346
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C19H23FN4O4/c1-22(12-18(25)27-2)19(26)15-13-28-17(21-15)11-23-7-9-24(10-8-23)16-6-4-3-5-14(16)20/h3-6,13H,7-12H2,1-2H3
• InChIKey: QHERIIBCFVILRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazol-4-yl)-N-methylformamido]acetate
• IUPAC传统名: methyl 2-[1-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazol-4-yl)-N-methylformamido]acetate
• 别名: methyl N-[(2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-1,3-oxazol-4-yl)carbonyl]-N-methylglycinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9271878
• LogD (pH = 7.4): 1.1153487
• Log P: 1.1183623
• 摩尔折射率: 100.7556 cm^3
• 极化性: 37.808 Å^3
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.49
• LOG S: -1.23
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 6