N,3,5-trimethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-oxazole-4-carboxamide

• ChemBase编号: 628830
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ncccc2)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)c1c(C)noc1C)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C15H15N5O3/c1-9-13(10(2)22-18-9)15(21)20(3)8-12-17-14(19-23-12)11-6-4-5-7-16-11/h4-7H,8H2,1-3H3
• InChIKey: HOBIGNJHUKZOQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5-trimethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-oxazole-4-carboxamide
• IUPAC传统名: N,3,5-trimethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-oxazole-4-carboxamide
• 别名: N,3,5-trimethyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-4-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2638458
• LogD (pH = 7.4): 1.263855
• Log P: 1.2638551
• 摩尔折射率: 93.5509 cm^3
• 极化性: 30.538519 Å^3
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.07
• LOG S: -2.73
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 4