(3S)-4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-ethyl-3-methylpiperazin-2-one

• ChemBase编号: 400913
• 分子式: C18H21F2N3O2
• 平均质量: 349.3750464
• 单一同位素质量: 349.16018337
• SMILES: c1(nc(c(o1)C)CN1[C@H](C(=O)N(CC1)CC)C)c1c(ccc(c1)F)F
• Canonical SMILES: Cc1oc(nc1CN1CCN(C(=O)[C@@H]1C)CC)c1cc(F)ccc1F
• InChI: InChI=1S/C18H21F2N3O2/c1-4-22-7-8-23(11(2)18(22)24)10-16-12(3)25-17(21-16)14-9-13(19)5-6-15(14)20/h5-6,9,11H,4,7-8,10H2,1-3H3/t11-/m0/s1
• InChIKey: AYWIBXBVVJEJMA-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-ethyl-3-methylpiperazin-2-one
• IUPAC传统名: (3S)-4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-ethyl-3-methylpiperazin-2-one
• 别名: (3S)-4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-ethyl-3-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0432909
• LogD (pH = 7.4): 2.315331
• Log P: 2.3201814
• 摩尔折射率: 100.4457 cm^3
• 极化性: 34.477043 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -2.27
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3