4-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperazin-2-one

• ChemBase编号: 629069
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)C)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1nc(c(o1)C)CN1CCNC(=O)C1C
• InChI: InChI=1S/C19H25N3O3/c1-11-9-17(24-5)12(2)8-15(11)19-21-16(14(4)25-19)10-22-7-6-20-18(23)13(22)3/h8-9,13H,6-7,10H2,1-5H3,(H,20,23)
• InChIKey: WQJWOMNYBPZCDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperazin-2-one
• IUPAC传统名: 4-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperazin-2-one
• 别名: 4-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.675959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.074052
• LogD (pH = 7.4): 2.31924
• Log P: 2.323465
• 摩尔折射率: 106.9132 cm^3
• 极化性: 37.445766 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 1.96
• LOG S: -3.38
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4