(3S)-4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 708996
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1[C@H](C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCN(C(=O)[C@@H]1C)CC(C)C)C
• InChI: InChI=1S/C22H31N3O3/c1-14(2)12-25-10-9-24(16(4)22(25)26)13-19-17(5)28-21(23-19)18-7-8-20(27-6)15(3)11-18/h7-8,11,14,16H,9-10,12-13H2,1-6H3/t16-/m0/s1
• InChIKey: NCJCIPVCCXHGHJ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: (3S)-4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: (3S)-1-isobutyl-4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-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): 2.9884028
• LogD (pH = 7.4): 3.2728682
• Log P: 3.2780228
• 摩尔折射率: 120.5129 cm^3
• 极化性: 43.046097 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: 4.57
• LOG S: -2.73
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4