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

• ChemBase编号: 472856
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: n1c(noc1CN1CC(CC1)C1CCCCC1)c1ccccc1
• Canonical SMILES: C1CCC(CC1)C1CCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-3-7-15(8-4-1)17-11-12-22(13-17)14-18-20-19(21-23-18)16-9-5-2-6-10-16/h2,5-6,9-10,15,17H,1,3-4,7-8,11-14H2
• InChIKey: YNXHWHFQCMPFOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-cyclohexylpyrrolidin-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[(3-cyclohexylpyrrolidin-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole
• 别名: 5-[(3-cyclohexyl-1-pyrrolidinyl)methyl]-3-phenyl-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): 1.7279248
• LogD (pH = 7.4): 3.5177815
• Log P: 4.52177
• 摩尔折射率: 103.1179 cm^3
• 极化性: 36.049904 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.61
• LOG S: -3.72
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4