3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[2-(1H-pyrrol-1-yl)ethyl]propanamide

• ChemBase编号: 366338
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1c(noc1CCC(=O)NCCn1cccc1)c1ccccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1)NCCn1cccc1
• InChI: InChI=1S/C17H18N4O2/c22-15(18-10-13-21-11-4-5-12-21)8-9-16-19-17(20-23-16)14-6-2-1-3-7-14/h1-7,11-12H,8-10,13H2,(H,18,22)
• InChIKey: KAXKSCFLILBLIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.389051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6501052
• LogD (pH = 7.4): 2.6501055
• Log P: 2.6501055
• 摩尔折射率: 97.8826 cm^3
• 极化性: 33.431507 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.57
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7