2-({[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino)-1-phenylethan-1-ol

• ChemBase编号: 475813
• 分子式: C18H18ClN3O2
• 平均质量: 343.80742
• 单一同位素质量: 343.10875451
• SMILES: n1c(noc1CN(CC(c1ccccc1)O)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(CC(c1ccccc1)O)Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H18ClN3O2/c1-22(11-16(23)13-6-3-2-4-7-13)12-17-20-18(21-24-17)14-8-5-9-15(19)10-14/h2-10,16,23H,11-12H2,1H3
• InChIKey: PNWDSAXFAMNTOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino)-1-phenylethan-1-ol
• IUPAC传统名: 2-({[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino)-1-phenylethanol
• 别名: 2-[{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino]-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.111322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1927228
• LogD (pH = 7.4): 3.689828
• Log P: 3.9061372
• 摩尔折射率: 105.3348 cm^3
• 极化性: 36.679535 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.46
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6