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

• ChemBase编号: 761374
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1[C@H](C(=O)N(CC1)C)C
• Canonical SMILES: COc1ccc(cc1C)c1nc(c(o1)C)CN1CCN(C(=O)[C@@H]1C)C
• InChI: InChI=1S/C19H25N3O3/c1-12-10-15(6-7-17(12)24-5)18-20-16(14(3)25-18)11-22-9-8-21(4)19(23)13(22)2/h6-7,10,13H,8-9,11H2,1-5H3/t13-/m0/s1
• InChIKey: PNWQNYLOYMHVKH-ZDUSSCGKSA-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}-1,3-dimethylpiperazin-2-one
• IUPAC传统名: (3S)-4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3-dimethylpiperazin-2-one
• 别名: (3S)-4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3-dimethyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6975251
• LogD (pH = 7.4): 2.0273743
• Log P: 2.0337198
• 摩尔折射率: 106.7687 cm^3
• 极化性: 37.522724 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -1.73
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3