2-chloro-6-methoxy-4-{[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}phenol

• ChemBase编号: 858763
• 分子式: C17H17ClN4O3
• 平均质量: 360.79488
• 单一同位素质量: 360.0989181
• SMILES: n1c(noc1CN(Cc1cc(c(c(c1)OC)O)Cl)C)c1ncccc1
• Canonical SMILES: COc1cc(CN(Cc2onc(n2)c2ccccn2)C)cc(c1O)Cl
• InChI: InChI=1S/C17H17ClN4O3/c1-22(9-11-7-12(18)16(23)14(8-11)24-2)10-15-20-17(21-25-15)13-5-3-4-6-19-13/h3-8,23H,9-10H2,1-2H3
• InChIKey: LKMLAPOMHQWRSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methoxy-4-{[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}phenol
• IUPAC传统名: 2-chloro-6-methoxy-4-{[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}phenol
• 别名: 2-chloro-6-methoxy-4-[(methyl{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.482884
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1823416
• LogD (pH = 7.4): 3.1296139
• Log P: 3.0835128
• 摩尔折射率: 105.2875 cm^3
• 极化性: 36.51492 Å^3
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.06
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 6