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

• ChemBase编号: 365866
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1[C@H](C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)Cc1nc(oc1C)c1ccc(c(c1)OC)F
• InChI: InChI=1S/C19H24FN3O3/c1-5-22-8-9-23(12(2)19(22)24)11-16-13(3)26-18(21-16)14-6-7-15(20)17(10-14)25-4/h6-7,10,12H,5,8-9,11H2,1-4H3/t12-/m0/s1
• InChIKey: YUALCQHMUJLGRK-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-ethyl-4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperazin-2-one
• IUPAC传统名: (3S)-1-ethyl-4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperazin-2-one
• 别名: (3S)-1-ethyl-4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-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): 1.6907248
• LogD (pH = 7.4): 2.0136528
• Log P: 2.0198083
• 摩尔折射率: 106.6925 cm^3
• 极化性: 37.28666 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.34
• LOG S: -1.83
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3