4-[(dipropylamino)methyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

• ChemBase编号: 500744
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1c(noc1C)CNC(=O)c1ccc(CN(CCC)CCC)cc1
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)NCc1noc(n1)C)CCC
• InChI: InChI=1S/C18H26N4O2/c1-4-10-22(11-5-2)13-15-6-8-16(9-7-15)18(23)19-12-17-20-14(3)24-21-17/h6-9H,4-5,10-13H2,1-3H3,(H,19,23)
• InChIKey: QWUOBSIXZSSETP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dipropylamino)methyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• IUPAC传统名: 4-[(dipropylamino)methyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• 别名: 4-[(dipropylamino)methyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.501322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70774865
• LogD (pH = 7.4): 0.54045796
• Log P: 2.8290899
• 摩尔折射率: 96.3011 cm^3
• 极化性: 35.8816 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 2.4
• LOG S: -3.66
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 9