benzyl[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 657282
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(ncnn1CC)CN(Cc1ccccc1)CC1OCCC1
• Canonical SMILES: CCn1ncnc1CN(Cc1ccccc1)CC1CCCO1
• InChI: InChI=1S/C17H24N4O/c1-2-21-17(18-14-19-21)13-20(12-16-9-6-10-22-16)11-15-7-4-3-5-8-15/h3-5,7-8,14,16H,2,6,9-13H2,1H3
• InChIKey: NLOFSJOSDKRDND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: benzyl[(2-ethyl-1,2,4-triazol-3-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: N-benzyl-1-(1-ethyl-1H-1,2,4-triazol-5-yl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4362174
• LogD (pH = 7.4): 2.2014072
• Log P: 2.2290196
• 摩尔折射率: 99.6211 cm^3
• 极化性: 33.82692 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.28
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7