4-({5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine

• ChemBase编号: 485235
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c1(c(noc1C)c1c(Cl)cccc1)c1nc(no1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1c(C)onc1c1ccccc1Cl
• InChI: InChI=1S/C19H21ClN4O2/c1-12-17(18(23-25-12)14-5-3-4-6-15(14)20)19-21-16(22-26-19)11-13-7-9-24(2)10-8-13/h3-6,13H,7-11H2,1-2H3
• InChIKey: ZYUDUMKLJSJXAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine
• IUPAC传统名: 4-({5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine
• 别名: 4-({5-[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.029819
• LogD (pH = 7.4): 2.738378
• Log P: 4.2006607
• 摩尔折射率: 112.8622 cm^3
• 极化性: 39.926388 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.41
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4