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

• ChemBase编号: 769592
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: n1c(noc1CN(C(=O)Cc1onc(c1)C)C)c1ccncc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)Cc1onc(c1)C
• InChI: InChI=1S/C15H15N5O3/c1-10-7-12(22-18-10)8-14(21)20(2)9-13-17-15(19-23-13)11-3-5-16-6-4-11/h3-7H,8-9H2,1-2H3
• InChIKey: DHKXVPPKNNFKNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.67177856
• LogD (pH = 7.4): 0.67232543
• Log P: 0.6723324
• 摩尔折射率: 92.7021 cm^3
• 极化性: 30.801731 Å^3
• 极化表面积: 98.15 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: 0.33
• LOG S: -3.08
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 5