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

• ChemBase编号: 486174
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(nc(c(o1)C)CN1[C@H](C(=O)N(CC1)CC)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN1CCN(C(=O)[C@@H]1C)CC
• InChI: InChI=1S/C20H27N3O3/c1-5-22-11-12-23(14(3)20(22)24)13-17-15(4)26-19(21-17)16-9-7-8-10-18(16)25-6-2/h7-10,14H,5-6,11-13H2,1-4H3/t14-/m0/s1
• InChIKey: HDUHSVVUDCDNHD-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-ethyl-3-methylpiperazin-2-one
• IUPAC传统名: (3S)-4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-ethyl-3-methylpiperazin-2-one
• 别名: (3S)-4-{[2-(2-ethoxyphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9174131
• LogD (pH = 7.4): 2.2280874
• Log P: 2.2339141
• 摩尔折射率: 111.2247 cm^3
• 极化性: 39.446396 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: 3.11
• LOG S: -2.03
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3