2-(3,4-dichlorophenyl)-4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}morpholine

• ChemBase编号: 637332
• 分子式: C15H17Cl2N3O3
• 平均质量: 358.21978
• 单一同位素质量: 357.06469678
• SMILES: n1c(noc1COC)CN1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: COCc1onc(n1)CN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H17Cl2N3O3/c1-21-9-15-18-14(19-23-15)8-20-4-5-22-13(7-20)10-2-3-11(16)12(17)6-10/h2-3,6,13H,4-5,7-9H2,1H3
• InChIKey: LSZSWPUNOOXJRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7892847
• LogD (pH = 7.4): 2.7966745
• Log P: 2.7967694
• 摩尔折射率: 88.5885 cm^3
• 极化性: 33.98602 Å^3
• 极化表面积: 60.62 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: 0
• Log P: 2.64
• LOG S: -3.06
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5