(1-{3-[1-(furan-3-ylmethyl)-1H-1,2,3-triazol-4-yl]phenyl}ethyl)dimethylamine

• ChemBase编号: 738662
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1nc(cn1Cc1cocc1)c1cc(C(N(C)C)C)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)c1nnn(c1)Cc1cocc1)C)C
• InChI: InChI=1S/C17H20N4O/c1-13(20(2)3)15-5-4-6-16(9-15)17-11-21(19-18-17)10-14-7-8-22-12-14/h4-9,11-13H,10H2,1-3H3
• InChIKey: ZIOXIVPWKQLDTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{3-[1-(furan-3-ylmethyl)-1H-1,2,3-triazol-4-yl]phenyl}ethyl)dimethylamine
• IUPAC传统名: (1-{3-[1-(furan-3-ylmethyl)-1,2,3-triazol-4-yl]phenyl}ethyl)dimethylamine
• 别名: (1-{3-[1-(3-furylmethyl)-1H-1,2,3-triazol-4-yl]phenyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.030717727
• LogD (pH = 7.4): 1.4307706
• Log P: 3.2759962
• 摩尔折射率: 98.1701 cm^3
• 极化性: 34.33615 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.42
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5