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

• ChemBase编号: 534352
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(nc(c(o1)C)CN1CC(N(CC1)C)(C)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1CCN(C(C1)(C)C)C
• InChI: InChI=1S/C21H31N3O3/c1-14-18(25-6)9-8-16(19(14)26-7)20-22-17(15(2)27-20)12-24-11-10-23(5)21(3,4)13-24/h8-9H,10-13H2,1-7H3
• InChIKey: JGRXIPVQNFUBCL-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}-1,2,2-trimethylpiperazine
• IUPAC传统名: 4-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,2-trimethylpiperazine
• 别名: 4-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,2-trimethylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.12229044
• LogD (pH = 7.4): 1.8888273
• Log P: 2.9046876
• 摩尔折射率: 118.1139 cm^3
• 极化性: 42.205826 Å^3
• 极化表面积: 50.97 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: 0
• Log P: 2.79
• LOG S: -3.3
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 5