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

• ChemBase编号: 399979
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(nc(c(o1)C)CN1CC(NCC1)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)CN1CCNC(C1)C)OC
• InChI: InChI=1S/C18H25N3O3/c1-12-10-21(8-7-19-12)11-16-13(2)24-18(20-16)15-9-14(22-3)5-6-17(15)23-4/h5-6,9,12,19H,7-8,10-11H2,1-4H3
• InChIKey: JVUGMZDLINUIBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4212985
• LogD (pH = 7.4): -0.1653705
• Log P: 1.7276416
• 摩尔折射率: 103.1398 cm^3
• 极化性: 36.75755 Å^3
• 极化表面积: 59.76 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: 2.4
• LOG S: -2.66
• 极化表面积: 59.76 Å^2
• 可自由旋转的化学键: 5