2-(4-fluorophenyl)-4-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)morpholine

• ChemBase编号: 478048
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H17FN4O2/c20-15-8-6-14(7-9-15)18-13-23(10-11-26-18)19(25)17-12-24(22-21-17)16-4-2-1-3-5-16/h1-9,12,18H,10-11,13H2
• InChIKey: QBYMWDUJQSUJLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-4-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)morpholine
• IUPAC传统名: 2-(4-fluorophenyl)-4-(1-phenyl-1,2,3-triazole-4-carbonyl)morpholine
• 别名: 2-(4-fluorophenyl)-4-[(1-phenyl-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): 3.070473
• LogD (pH = 7.4): 3.070473
• Log P: 3.070473
• 摩尔折射率: 94.8502 cm^3
• 极化性: 35.964756 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: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.12
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3