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

• ChemBase编号: 419897
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(nc(c(o1)C)CN1CC(N(CC1)C)(C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)CN1CCN(C(C1)(C)C)C)OC
• InChI: InChI=1S/C20H29N3O3/c1-14-17(12-23-10-9-22(4)20(2,3)13-23)21-19(26-14)16-11-15(24-5)7-8-18(16)25-6/h7-8,11H,9-10,12-13H2,1-6H3
• InChIKey: BIZXZPDLUJLRCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,2-trimethylpiperazine
• IUPAC传统名: 4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,2-trimethylpiperazine
• 别名: 4-{[2-(2,5-dimethoxyphenyl)-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): -0.38625133
• LogD (pH = 7.4): 1.3808153
• Log P: 2.391266
• 摩尔折射率: 113.0727 cm^3
• 极化性: 40.44165 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: 2.5
• LOG S: -2.95
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 5