(3S)-4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 547557
• 分子式: C21H28FN3O3
• 平均质量: 389.4637232
• 单一同位素质量: 389.21146999
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1[C@H](C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCN(C(=O)[C@@H]1C)CC(C)C)C
• InChI: InChI=1S/C21H28FN3O3/c1-13(2)11-25-9-8-24(14(3)21(25)26)12-18-15(4)28-20(23-18)16-6-7-17(22)19(10-16)27-5/h6-7,10,13-14H,8-9,11-12H2,1-5H3/t14-/m0/s1
• InChIKey: IHLNACIONRGZBB-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: (3S)-4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: (3S)-4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6390002
• LogD (pH = 7.4): 2.9026535
• Log P: 2.9073033
• 摩尔折射率: 115.6881 cm^3
• 极化性: 40.95733 Å^3
• 极化表面积: 58.81 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: 4.09
• LOG S: -2.4
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4