4-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}morpholine

• ChemBase编号: 562368
• 分子式: C14H14ClFN4O2
• 平均质量: 324.7379632
• 单一同位素质量: 324.07893161
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1CCOCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C14H14ClFN4O2/c15-12-7-11(16)2-1-10(12)8-20-9-13(17-18-20)14(21)19-3-5-22-6-4-19/h1-2,7,9H,3-6,8H2
• InChIKey: IGMXFULQJSDBEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.956792
• LogD (pH = 7.4): 1.9567921
• Log P: 1.9567921
• 摩尔折射率: 90.5265 cm^3
• 极化性: 29.515137 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.23
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3