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

• ChemBase编号: 849262
• 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)CN1CCN(CC1)CCOC)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COCCN1CCN(CC1)Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C21H31N3O3/c1-15-16(2)20(26-5)7-6-18(15)21-22-19(17(3)27-21)14-24-10-8-23(9-11-24)12-13-25-4/h6-7H,8-14H2,1-5H3
• InChIKey: HRFHZBUXZXYKTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.65261865
• LogD (pH = 7.4): 2.3573253
• Log P: 2.831653
• 摩尔折射率: 118.6784 cm^3
• 极化性: 42.138493 Å^3
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.92
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 7