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

• ChemBase编号: 531910
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(nc(c(o1)C)CN1CC(N(CC1)C)C)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN1CCN(C(C1)C)C
• InChI: InChI=1S/C20H29N3O2/c1-13-11-23(10-9-22(13)5)12-18-16(4)25-20(21-18)17-7-8-19(24-6)15(3)14(17)2/h7-8,13H,9-12H2,1-6H3
• InChIKey: ONJDAIHQDADMIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7505032
• LogD (pH = 7.4): 2.5218136
• Log P: 3.2952034
• 摩尔折射率: 112.0537 cm^3
• 极化性: 39.612267 Å^3
• 极化表面积: 41.74 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: 3.1
• LOG S: -3.34
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4