4-{3-[4-(benzyloxy)-2-fluorophenyl]-1-methyl-1H-1,2,4-triazol-5-yl}morpholine

• ChemBase编号: 425087
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: n1c(n(nc1c1c(cc(OCc2ccccc2)cc1)F)C)N1CCOCC1
• Canonical SMILES: Fc1cc(ccc1c1nn(c(n1)N1CCOCC1)C)OCc1ccccc1
• InChI: InChI=1S/C20H21FN4O2/c1-24-20(25-9-11-26-12-10-25)22-19(23-24)17-8-7-16(13-18(17)21)27-14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
• InChIKey: DXTUVPSEZNOZKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(benzyloxy)-2-fluorophenyl]-1-methyl-1H-1,2,4-triazol-5-yl}morpholine
• IUPAC传统名: 4-{5-[4-(benzyloxy)-2-fluorophenyl]-2-methyl-1,2,4-triazol-3-yl}morpholine
• 别名: 4-{3-[4-(benzyloxy)-2-fluorophenyl]-1-methyl-1H-1,2,4-triazol-5-yl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3027935
• LogD (pH = 7.4): 4.302853
• Log P: 4.302854
• 摩尔折射率: 123.8152 cm^3
• 极化性: 38.5264 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.88
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5