3-benzyl-5-[(3-cyclohexylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 570648
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: n1c(onc1Cc1ccccc1)CN1CC(CC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)C1CCN(C1)Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H27N3O/c1-3-7-16(8-4-1)13-19-21-20(24-22-19)15-23-12-11-18(14-23)17-9-5-2-6-10-17/h1,3-4,7-8,17-18H,2,5-6,9-15H2
• InChIKey: LXRRFZRRYIHCPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-5-[(3-cyclohexylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-benzyl-5-[(3-cyclohexylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole
• 别名: 3-benzyl-5-[(3-cyclohexyl-1-pyrrolidinyl)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1135623
• LogD (pH = 7.4): 3.8707738
• Log P: 4.484548
• 摩尔折射率: 97.0531 cm^3
• 极化性: 37.116165 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.35
• LOG S: -3.93
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5