(1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 855637
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CC(CC2)CN)cc1
• Canonical SMILES: NCC1CCN(C1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C21H25N5O/c22-13-17-11-12-26(15-17)20-10-9-18(14-23-20)21-24-19(25-27-21)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-10,14,17H,4,7-8,11-13,15,22H2
• InChIKey: VIECYCXJVKUEIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-3-yl)methanamine
• 别名: 1-(1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62137944
• LogD (pH = 7.4): 1.5194104
• Log P: 3.8862565
• 摩尔折射率: 118.4092 cm^3
• 极化性: 40.929497 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.43
• LOG S: -3.77
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7