methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl][(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amine

• ChemBase编号: 833347
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1n(cc(n1)CN(Cc1oc(nn1)c1ccccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1nnn(c1)c1ccccc1)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C19H18N6O/c1-24(12-16-13-25(23-20-16)17-10-6-3-7-11-17)14-18-21-22-19(26-18)15-8-4-2-5-9-15/h2-11,13H,12,14H2,1H3
• InChIKey: MEYUFNONDYWCRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3245356
• LogD (pH = 7.4): 2.5021005
• Log P: 2.5049067
• 摩尔折射率: 110.764 cm^3
• 极化性: 38.560192 Å^3
• 极化表面积: 72.87 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: 2.22
• LOG S: -2.61
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6