2-{5-[(3-cyclohexylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 736124
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c(noc1CN1CC(CC1)C1CCCCC1)c1ncccc1
• Canonical SMILES: C1CCC(CC1)C1CCN(C1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H24N4O/c1-2-6-14(7-3-1)15-9-11-22(12-15)13-17-20-18(21-23-17)16-8-4-5-10-19-16/h4-5,8,10,14-15H,1-3,6-7,9,11-13H2
• InChIKey: ODUFEVNRAJCBJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9498379
• LogD (pH = 7.4): 2.7415483
• Log P: 3.675116
• 摩尔折射率: 100.589 cm^3
• 极化性: 35.15476 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.16
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4