[(2-chloro-4-fluorophenyl)methyl]({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl})methylamine

• ChemBase编号: 735335
• 分子式: C14H18ClFN4O
• 平均质量: 312.7703232
• 单一同位素质量: 312.11531712
• SMILES: c1(n(cnn1)CCOC)CN(Cc1c(cc(cc1)F)Cl)C
• Canonical SMILES: COCCn1cnnc1CN(Cc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C14H18ClFN4O/c1-19(8-11-3-4-12(16)7-13(11)15)9-14-18-17-10-20(14)5-6-21-2/h3-4,7,10H,5-6,8-9H2,1-2H3
• InChIKey: UZHSQZZBVMOBNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-4-fluorophenyl)methyl]({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl})methylamine
• IUPAC传统名: [(2-chloro-4-fluorophenyl)methyl]({[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl})methylamine
• 别名: (2-chloro-4-fluorobenzyl){[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3918717
• LogD (pH = 7.4): 1.554289
• Log P: 1.5568076
• 摩尔折射率: 82.6727 cm^3
• 极化性: 30.639845 Å^3
• 极化表面积: 43.18 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: 1.68
• LOG S: -1.91
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7