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

• ChemBase编号: 654070
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: n1c(noc1c1ccccc1)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN(c1noc(n1)c1ccccc1)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C18H15N5O2/c1-23(18-20-17(25-22-18)13-6-3-2-4-7-13)12-15-10-16(21-24-15)14-8-5-9-19-11-14/h2-11H,12H2,1H3
• InChIKey: WPBHJDFEXJPXDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2712789
• LogD (pH = 7.4): 3.2870884
• Log P: 3.2872946
• 摩尔折射率: 104.6897 cm^3
• 极化性: 36.16143 Å^3
• 极化表面积: 81.08 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: 0
• Log P: 1.69
• LOG S: -3.07
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5