[(2-fluorophenyl)methyl](2-methoxyethyl){[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 586221
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: n1(ncnc1)c1ccc(CN(Cc2c(F)cccc2)CCOC)cc1
• Canonical SMILES: COCCN(Cc1ccccc1F)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C19H21FN4O/c1-25-11-10-23(13-17-4-2-3-5-19(17)20)12-16-6-8-18(9-7-16)24-15-21-14-22-24/h2-9,14-15H,10-13H2,1H3
• InChIKey: JPEWWGIDXLFANA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluorophenyl)methyl](2-methoxyethyl){[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: [(2-fluorophenyl)methyl](2-methoxyethyl){[4-(1,2,4-triazol-1-yl)phenyl]methyl}amine
• 别名: (2-fluorobenzyl)(2-methoxyethyl)[4-(1H-1,2,4-triazol-1-yl)benzyl]amine

理论计算性质

Provided by Chembridge

• Log P: 3.5
• LOG S: -3.66
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 98.009 cm^3
• 极化性: 37.182953 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2005577
• LogD (pH = 7.4): 2.8126373
• Log P: 3.134141