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

• ChemBase编号: 702844
• 分子式: C21H20ClN3O
• 平均质量: 365.856
• 单一同位素质量: 365.12948996
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CC=C(CC1)c1ccccc1
• Canonical SMILES: Clc1ccccc1Cc1noc(n1)CN1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C21H20ClN3O/c22-19-9-5-4-8-18(19)14-20-23-21(26-24-20)15-25-12-10-17(11-13-25)16-6-2-1-3-7-16/h1-10H,11-15H2
• InChIKey: PSKDNZASUUAZEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-phenyl-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-phenyl-3,6-dihydro-2H-pyridine
• 别名: 1-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenyl-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): 3.9419544
• LogD (pH = 7.4): 5.0206704
• Log P: 5.0864244
• 摩尔折射率: 106.1765 cm^3
• 极化性: 39.923668 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.61
• LOG S: -4.54
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5