(3S)-1-ethyl-3-methyl-4-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-2-one

• ChemBase编号: 605985
• 分子式: C19H22F3N3O2
• 平均质量: 381.3920896
• 单一同位素质量: 381.16641162
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1[C@H](C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O2/c1-4-24-9-10-25(12(2)18(24)26)11-16-13(3)27-17(23-16)14-5-7-15(8-6-14)19(20,21)22/h5-8,12H,4,9-11H2,1-3H3/t12-/m0/s1
• InChIKey: GFIHSLRWBLVSLI-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5679424
• LogD (pH = 7.4): 2.9060497
• Log P: 2.912626
• 摩尔折射率: 105.9866 cm^3
• 极化性: 36.13836 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 4.21
• LOG S: -3.17
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3