3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-{3-[(5-methylpyridin-2-yl)amino]propyl}propanamide

• ChemBase编号: 765713
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nc(on1)CCC(=O)NCCCNc1ncc(cc1)C)c1c(C)cccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1C)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C21H25N5O2/c1-15-8-9-18(24-14-15)22-12-5-13-23-19(27)10-11-20-25-21(26-28-20)17-7-4-3-6-16(17)2/h3-4,6-9,14H,5,10-13H2,1-2H3,(H,22,24)(H,23,27)
• InChIKey: QBSNYACOGYNPGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-{3-[(5-methylpyridin-2-yl)amino]propyl}propanamide
• IUPAC传统名: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-{3-[(5-methylpyridin-2-yl)amino]propyl}propanamide
• 别名: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-{3-[(5-methylpyridin-2-yl)amino]propyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.419509
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1113975
• LogD (pH = 7.4): 3.2635605
• Log P: 3.412507
• 摩尔折射率: 121.5253 cm^3
• 极化性: 41.33587 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.22
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 9