(3S)-1,3-dimethyl-4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperazin-2-one

• ChemBase编号: 711196
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1[C@H](C(=O)N(CC1)C)C
• Canonical SMILES: O=C1N(C)CCN([C@H]1C)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-16-23(27)25(3)12-13-26(16)15-21-17(2)28-22(24-21)18-8-7-11-20(14-18)29-19-9-5-4-6-10-19/h4-11,14,16H,12-13,15H2,1-3H3/t16-/m0/s1
• InChIKey: BOZGOUCIWKQHGS-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1,3-dimethyl-4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: (3S)-1,3-dimethyl-4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperazin-2-one
• 别名: (3S)-1,3-dimethyl-4-{[5-methyl-2-(3-phenoxyphenyl)-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): 2.858032
• LogD (pH = 7.4): 3.1723337
• Log P: 3.1782568
• 摩尔折射率: 121.5051 cm^3
• 极化性: 43.571095 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: 4.69
• LOG S: -2.78
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5