2-(4-fluorophenyl)-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]morpholine

• ChemBase编号: 666694
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C19H17FN4O2/c20-16-6-4-14(5-7-16)18-11-23(8-9-26-18)19(25)15-2-1-3-17(10-15)24-12-21-22-13-24/h1-7,10,12-13,18H,8-9,11H2
• InChIKey: HXORTKVTNJCNBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]morpholine
• IUPAC传统名: 2-(4-fluorophenyl)-4-[3-(1,2,4-triazol-4-yl)benzoyl]morpholine
• 别名: 2-(4-fluorophenyl)-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.782257
• LogD (pH = 7.4): 1.7823911
• Log P: 1.7823927
• 摩尔折射率: 106.6681 cm^3
• 极化性: 35.96076 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: 1.11
• LOG S: -2.72
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3