N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 633358
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C/C=C/c1ccccc1)Cc1nonc1C
• InChI: InChI=1S/C17H18N6O2/c1-13-15(20-25-19-13)11-22(2)17(24)16-12-23(21-18-16)10-6-9-14-7-4-3-5-8-14/h3-9,12H,10-11H2,1-2H3/b9-6+
• InChIKey: DZFHFQHSFSLQBD-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5646219
• LogD (pH = 7.4): 1.564622
• Log P: 1.564622
• 摩尔折射率: 105.8019 cm^3
• 极化性: 34.247242 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: -0.03
• LOG S: -2.95
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6