N-[3-(2,4-dimethylphenoxy)propyl]-N-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 828202
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(CCCOc1c(cc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)OCCCN(C(=O)c1nnn(c1)c1ccccc1)C
• InChI: InChI=1S/C21H24N4O2/c1-16-10-11-20(17(2)14-16)27-13-7-12-24(3)21(26)19-15-25(23-22-19)18-8-5-4-6-9-18/h4-6,8-11,14-15H,7,12-13H2,1-3H3
• InChIKey: VHSQTVWLNRHLDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,4-dimethylphenoxy)propyl]-N-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[3-(2,4-dimethylphenoxy)propyl]-N-methyl-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[3-(2,4-dimethylphenoxy)propyl]-N-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.092883
• LogD (pH = 7.4): 4.0928836
• Log P: 4.0928836
• 摩尔折射率: 106.7765 cm^3
• 极化性: 40.536205 Å^3
• 极化表面积: 60.25 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: 3.19
• LOG S: -4.58
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7