{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 459294
• 分子式: C20H18ClN5O2
• 平均质量: 395.84222
• 单一同位素质量: 395.11490252
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)Cl)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H18ClN5O2/c1-13-17(23-20(27-13)14-5-3-7-16(21)9-14)11-26(2)12-18-24-19(25-28-18)15-6-4-8-22-10-15/h3-10H,11-12H2,1-2H3
• InChIKey: KXSUAFFTRPZJJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: {[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1977296
• LogD (pH = 7.4): 3.660206
• Log P: 3.670724
• 摩尔折射率: 127.6539 cm^3
• 极化性: 41.35516 Å^3
• 极化表面积: 81.08 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: 2.52
• LOG S: -3.57
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6