5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxy-3-methoxypropyl)-N-methylpyridin-2-amine

• ChemBase编号: 345242
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: n1c(noc1c1cnc(N(CC(O)COC)C)cc1)c1cc(Cl)ccc1
• Canonical SMILES: COCC(CN(c1ccc(cn1)c1onc(n1)c1cccc(c1)Cl)C)O
• InChI: InChI=1S/C18H19ClN4O3/c1-23(10-15(24)11-25-2)16-7-6-13(9-20-16)18-21-17(22-26-18)12-4-3-5-14(19)8-12/h3-9,15,24H,10-11H2,1-2H3
• InChIKey: RBNGNJIPYAWFQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxy-3-methoxypropyl)-N-methylpyridin-2-amine
• IUPAC传统名: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxy-3-methoxypropyl)-N-methylpyridin-2-amine
• 别名: 1-[{5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}(methyl)amino]-3-methoxypropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.082864
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.523782
• LogD (pH = 7.4): 3.6080258
• Log P: 3.6092186
• 摩尔折射率: 121.5828 cm^3
• 极化性: 38.640114 Å^3
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.5
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 7