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

• ChemBase编号: 662510
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CCN(c2nonc2C)CC1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCN(CC1)c1nonc1C)C
• InChI: InChI=1S/C20H25N5O3/c1-13-11-16(5-6-18(13)26-4)20-21-17(15(3)27-20)12-24-7-9-25(10-8-24)19-14(2)22-28-23-19/h5-6,11H,7-10,12H2,1-4H3
• InChIKey: KAKBYBSWFFZUKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine
• IUPAC传统名: 1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine
• 别名: 1-{[2-(4-methoxy-3-methylphenyl)-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): 1.8673433
• LogD (pH = 7.4): 2.5493543
• Log P: 2.5710003
• 摩尔折射率: 118.3678 cm^3
• 极化性: 40.250736 Å^3
• 极化表面积: 80.66 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: 7
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.67
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 4