1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 375253
• 分子式: C20H17ClFN3O
• 平均质量: 369.8198832
• 单一同位素质量: 369.10441808
• SMILES: n1c(noc1CN1CC=C(c2ccc(cc2)F)CC1)c1ccc(cc1)Cl
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H17ClFN3O/c21-17-5-1-16(2-6-17)20-23-19(26-24-20)13-25-11-9-15(10-12-25)14-3-7-18(22)8-4-14/h1-9H,10-13H2
• InChIKey: UQLBHOQZWOQHLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine
• 别名: 1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7987375
• LogD (pH = 7.4): 5.1361527
• Log P: 5.270617
• 摩尔折射率: 112.4577 cm^3
• 极化性: 38.508377 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.78
• LOG S: -5.0
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4