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

• ChemBase编号: 425601
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(noc1CNC1CN(Cc2ccccc2)CC1)c1cnccc1
• Canonical SMILES: c1ccc(cc1)CN1CCC(C1)NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H21N5O/c1-2-5-15(6-3-1)13-24-10-8-17(14-24)21-12-18-22-19(23-25-18)16-7-4-9-20-11-16/h1-7,9,11,17,21H,8,10,12-14H2
• InChIKey: DZJNEWCEOFSQPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26990715
• LogD (pH = 7.4): 1.5216221
• Log P: 2.2925684
• 摩尔折射率: 107.7016 cm^3
• 极化性: 37.791992 Å^3
• 极化表面积: 67.08 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: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.08
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6