3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]propanamide

• ChemBase编号: 386682
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(noc1CCC(=O)NCc1n(ccn1)CCC)c1ccccc1
• Canonical SMILES: CCCn1ccnc1CNC(=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N5O2/c1-2-11-23-12-10-19-15(23)13-20-16(24)8-9-17-21-18(22-25-17)14-6-4-3-5-7-14/h3-7,10,12H,2,8-9,11,13H2,1H3,(H,20,24)
• InChIKey: KIMGCEJZRZPZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]propanamide
• IUPAC传统名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[(1-propylimidazol-2-yl)methyl]propanamide
• 别名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.286361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8526682
• LogD (pH = 7.4): 2.3936214
• Log P: 2.41077
• 摩尔折射率: 105.2018 cm^3
• 极化性: 36.14483 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.54
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 8