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

• ChemBase编号: 395471
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1[C@H](C(=O)N(CC1)C)C
• Canonical SMILES: O=C1N(C)CCN([C@H]1C)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-16-23(27)25(3)13-14-26(16)15-21-17(2)28-22(24-21)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-12,16H,13-15H2,1-3H3/t16-/m0/s1
• InChIKey: LHOIVTVBEPLHIL-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9928982
• LogD (pH = 7.4): 3.318954
• Log P: 3.3251948
• 摩尔折射率: 120.4005 cm^3
• 极化性: 44.232372 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: 4.48
• LOG S: -3.21
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4