2-{4-[4-ethoxy-3-(hydroxymethyl)phenyl]-1H-1,2,3-triazol-1-yl}-N-methylpropanamide

• ChemBase编号: 775001
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: n1(nnc(c1)c1cc(c(cc1)OCC)CO)C(C(=O)NC)C
• Canonical SMILES: CCOc1ccc(cc1CO)c1nnn(c1)C(C(=O)NC)C
• InChI: InChI=1S/C15H20N4O3/c1-4-22-14-6-5-11(7-12(14)9-20)13-8-19(18-17-13)10(2)15(21)16-3/h5-8,10,20H,4,9H2,1-3H3,(H,16,21)
• InChIKey: BZDZHGMUZAYZQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-ethoxy-3-(hydroxymethyl)phenyl]-1H-1,2,3-triazol-1-yl}-N-methylpropanamide
• IUPAC传统名: 2-{4-[4-ethoxy-3-(hydroxymethyl)phenyl]-1,2,3-triazol-1-yl}-N-methylpropanamide
• 别名: 2-{4-[4-ethoxy-3-(hydroxymethyl)phenyl]-1H-1,2,3-triazol-1-yl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.400552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9485728
• LogD (pH = 7.4): 0.9485736
• Log P: 0.94857365
• 摩尔折射率: 93.4077 cm^3
• 极化性: 32.601788 Å^3
• 极化表面积: 89.27 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: 5
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.52
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6