4-{[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}-2-fluoro-6-methoxyphenol

• ChemBase编号: 689154
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: c1(nc2c(o1)cccc2)N1CCN(Cc2cc(c(c(c2)OC)O)F)CC1
• Canonical SMILES: COc1cc(CN2CCN(CC2)c2nc3c(o2)cccc3)cc(c1O)F
• InChI: InChI=1S/C19H20FN3O3/c1-25-17-11-13(10-14(20)18(17)24)12-22-6-8-23(9-7-22)19-21-15-4-2-3-5-16(15)26-19/h2-5,10-11,24H,6-9,12H2,1H3
• InChIKey: QDXCOWPWWHEKIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}-2-fluoro-6-methoxyphenol
• IUPAC传统名: 4-{[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}-2-fluoro-6-methoxyphenol
• 别名: 4-{[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}-2-fluoro-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.015666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4145274
• LogD (pH = 7.4): 3.313408
• Log P: 3.3652172
• 摩尔折射率: 95.9482 cm^3
• 极化性: 37.340923 Å^3
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.17
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 4