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

• ChemBase编号: 315542
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n1c(noc1CN(Cc1nc(oc1)c1ccccc1)C)c1ncccc1
• Canonical SMILES: CN(Cc1coc(n1)c1ccccc1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H17N5O2/c1-24(11-15-13-25-19(21-15)14-7-3-2-4-8-14)12-17-22-18(23-26-17)16-9-5-6-10-20-16/h2-10,13H,11-12H2,1H3
• InChIKey: MKLVVGPOQZBFES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-phenyl-1,3-oxazol-4-yl)methyl]{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(2-phenyl-1,3-oxazol-4-yl)methyl]{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(2-phenyl-1,3-oxazol-4-yl)-N-{[3-(2-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): 2.9507213
• LogD (pH = 7.4): 3.3293486
• Log P: 3.3371239
• 摩尔折射率: 117.3274 cm^3
• 极化性: 37.726055 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: 3.0
• LOG S: -3.29
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6