1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine

• ChemBase编号: 583615
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(nc(c(o1)C)CN1CCN(c2nonc2C)CC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1oc(c(n1)CN1CCN(CC1)c1nonc1C)C
• InChI: InChI=1S/C20H25N5O3/c1-4-26-18-8-6-5-7-16(18)20-21-17(15(3)27-20)13-24-9-11-25(12-10-24)19-14(2)22-28-23-19/h5-8H,4,9-13H2,1-3H3
• InChIKey: YZJNSZBVQUZGBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7590017
• LogD (pH = 7.4): 2.395522
• Log P: 2.414387
• 摩尔折射率: 118.0752 cm^3
• 极化性: 40.3322 Å^3
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.49
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 4