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

• ChemBase编号: 647166
• 分子式: C16H15ClN4O2
• 平均质量: 330.7689
• 单一同位素质量: 330.08835342
• SMILES: n1c(noc1CN(Cc1cc(c(cc1)O)Cl)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccncc1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C16H15ClN4O2/c1-21(9-11-2-3-14(22)13(17)8-11)10-15-19-16(20-23-15)12-4-6-18-7-5-12/h2-8,22H,9-10H2,1H3
• InChIKey: GNHITSSUQRGOEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.953714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8027201
• LogD (pH = 7.4): 2.8320765
• Log P: 2.7999697
• 摩尔折射率: 99.1963 cm^3
• 极化性: 33.96404 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: 2.91
• LOG S: -2.51
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5