methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl][2-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 668423
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: n1c(noc1CN(CCc1ccncc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccc1)CCc1ccncc1
• InChI: InChI=1S/C17H18N4O/c1-21(12-9-14-7-10-18-11-8-14)13-16-19-17(20-22-16)15-5-3-2-4-6-15/h2-8,10-11H,9,12-13H2,1H3
• InChIKey: UATOVUIFUUPNGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl][2-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl][2-(pyridin-4-yl)ethyl]amine
• 别名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-pyridin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7846668
• LogD (pH = 7.4): 2.6200998
• Log P: 3.0137162
• 摩尔折射率: 97.1656 cm^3
• 极化性: 33.2282 Å^3
• 极化表面积: 55.05 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: 0
• Log P: 2.94
• LOG S: -1.55
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6