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

• ChemBase编号: 680855
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1CCNC(=O)C1C
• InChI: InChI=1S/C19H25N3O4/c1-11-16(24-4)7-6-14(17(11)25-5)19-21-15(13(3)26-19)10-22-9-8-20-18(23)12(22)2/h6-7,12H,8-10H2,1-5H3,(H,20,23)
• InChIKey: WMXKVQFKTQGEOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.515614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4324135
• LogD (pH = 7.4): 1.6487781
• Log P: 1.6523724
• 摩尔折射率: 108.3352 cm^3
• 极化性: 38.216896 Å^3
• 极化表面积: 76.83 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: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.77
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5