[(2-fluoro-4,5-dimethoxyphenyl)methyl](methyl)[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 340990
• 分子式: C16H23FN4O2
• 平均质量: 322.3778232
• 单一同位素质量: 322.18050422
• SMILES: c1(n(cnn1)CCC)CN(Cc1c(cc(c(c1)OC)OC)F)C
• Canonical SMILES: CCCn1cnnc1CN(Cc1cc(OC)c(cc1F)OC)C
• InChI: InChI=1S/C16H23FN4O2/c1-5-6-21-11-18-19-16(21)10-20(2)9-12-7-14(22-3)15(23-4)8-13(12)17/h7-8,11H,5-6,9-10H2,1-4H3
• InChIKey: KGPXYIFOTHAQPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluoro-4,5-dimethoxyphenyl)methyl](methyl)[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: [(2-fluoro-4,5-dimethoxyphenyl)methyl](methyl)[(4-propyl-1,2,4-triazol-3-yl)methyl]amine
• 别名: (2-fluoro-4,5-dimethoxybenzyl)methyl[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3993967
• LogD (pH = 7.4): 1.5612187
• Log P: 1.5637263
• 摩尔折射率: 89.0234 cm^3
• 极化性: 33.075745 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.63
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8