1-benzyl-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-amine

• ChemBase编号: 719864
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c(onc1CNC1CN(Cc2ccccc2)CC1)C1CCCC1
• Canonical SMILES: C1CCC(C1)c1onc(n1)CNC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-2-6-15(7-3-1)13-23-11-10-17(14-23)20-12-18-21-19(24-22-18)16-8-4-5-9-16/h1-3,6-7,16-17,20H,4-5,8-14H2
• InChIKey: SLURSUDLEZQUIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-amine
• IUPAC传统名: 1-benzyl-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-amine
• 别名: 1-benzyl-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5945742
• LogD (pH = 7.4): 2.385503
• Log P: 3.2386715
• 摩尔折射率: 95.673 cm^3
• 极化性: 36.799713 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -2.98
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6