N-ethyl-3-methyl-N-{2-[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}aniline

• ChemBase编号: 842977
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1nn(cc1C1COCC1)CCN(c1cc(ccc1)C)CC
• Canonical SMILES: CCN(c1cccc(c1)C)CCn1nnc(c1)C1COCC1
• InChI: InChI=1S/C17H24N4O/c1-3-20(16-6-4-5-14(2)11-16)8-9-21-12-17(18-19-21)15-7-10-22-13-15/h4-6,11-12,15H,3,7-10,13H2,1-2H3
• InChIKey: AFUXHLKSAZWNKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-methyl-N-{2-[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}aniline
• IUPAC传统名: N-ethyl-3-methyl-N-{2-[4-(oxolan-3-yl)-1,2,3-triazol-1-yl]ethyl}aniline
• 别名: N-ethyl-3-methyl-N-{2-[4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0274312
• LogD (pH = 7.4): 3.0634596
• Log P: 3.0639389
• 摩尔折射率: 100.213 cm^3
• 极化性: 33.29429 Å^3
• 极化表面积: 43.18 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: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.46
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6