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

• ChemBase编号: 354904
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1[C@H](C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)Cc1nc(oc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN3O2/c1-4-21-9-10-22(12(2)18(21)23)11-16-13(3)24-17(20-16)14-5-7-15(19)8-6-14/h5-8,12H,4,9-11H2,1-3H3/t12-/m0/s1
• InChIKey: XZZGBLKKQBUPBK-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-ethyl-3-methylpiperazin-2-one
• IUPAC传统名: (3S)-4-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-ethyl-3-methylpiperazin-2-one
• 别名: (3S*)-4-{[2-(4-chlorophenyl)-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): 2.2947137
• LogD (pH = 7.4): 2.6322618
• Log P: 2.638822
• 摩尔折射率: 104.8177 cm^3
• 极化性: 36.956047 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: 4.03
• LOG S: -2.4
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3