4-[3-(5-fluoro-2-methoxyphenyl)-1-methyl-1H-1,2,4-triazol-5-yl]morpholine

• ChemBase编号: 781954
• 分子式: C14H17FN4O2
• 平均质量: 292.3087832
• 单一同位素质量: 292.13355402
• SMILES: n1c(nn(c1N1CCOCC1)C)c1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1c1nn(c(n1)N1CCOCC1)C)F
• InChI: InChI=1S/C14H17FN4O2/c1-18-14(19-5-7-21-8-6-19)16-13(17-18)11-9-10(15)3-4-12(11)20-2/h3-4,9H,5-8H2,1-2H3
• InChIKey: QDWJYJCQKBOZQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(5-fluoro-2-methoxyphenyl)-1-methyl-1H-1,2,4-triazol-5-yl]morpholine
• IUPAC传统名: 4-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]morpholine
• 别名: 4-[3-(5-fluoro-2-methoxyphenyl)-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): 2.576952
• LogD (pH = 7.4): 2.5770123
• Log P: 2.577013
• 摩尔折射率: 99.2026 cm^3
• 极化性: 28.988691 Å^3
• 极化表面积: 52.41 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: 0.9
• LOG S: -2.1
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 3