N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 572571
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: n1c(oc(n1)CN(C(=O)Cc1nonc1C)C)c1ccccc1
• Canonical SMILES: CN(C(=O)Cc1nonc1C)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C15H15N5O3/c1-10-12(19-23-18-10)8-14(21)20(2)9-13-16-17-15(22-13)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3
• InChIKey: YQVOYXKFOFLBNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.16131893
• LogD (pH = 7.4): 0.16131894
• Log P: 0.16131894
• 摩尔折射率: 93.5381 cm^3
• 极化性: 30.827757 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: -0.46
• LOG S: -2.4
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 5