4-fluoro-2-{[methyl({[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}phenol

• ChemBase编号: 558980
• 分子式: C16H15FN4O2
• 平均质量: 314.3143032
• 单一同位素质量: 314.11790396
• SMILES: n1c(noc1CN(Cc1c(ccc(c1)F)O)C)c1ccncc1
• Canonical SMILES: CN(Cc1cc(F)ccc1O)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C16H15FN4O2/c1-21(9-12-8-13(17)2-3-14(12)22)10-15-19-16(20-23-15)11-4-6-18-7-5-11/h2-8,22H,9-10H2,1H3
• InChIKey: YFHQQPFLQVHUMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-2-{[methyl({[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}phenol
• IUPAC传统名: 4-fluoro-2-{[methyl({[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}phenol
• 别名: 4-fluoro-2-({methyl[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.471064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0880784
• LogD (pH = 7.4): 2.4058197
• Log P: 2.4135652
• 摩尔折射率: 94.6079 cm^3
• 极化性: 31.747995 Å^3
• 极化表面积: 75.28 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: 6
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.16
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5