N-(3-phenylprop-2-yn-1-yl)-N-propyl-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 752901
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1c(noc1CCC(=O)N(CC#Cc1ccccc1)CCC)c1ccncc1
• Canonical SMILES: CCCN(C(=O)CCc1onc(n1)c1ccncc1)CC#Cc1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-2-16-26(17-6-9-18-7-4-3-5-8-18)21(27)11-10-20-24-22(25-28-20)19-12-14-23-15-13-19/h3-5,7-8,12-15H,2,10-11,16-17H2,1H3
• InChIKey: CPRFKVUALSZKLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-phenylprop-2-yn-1-yl)-N-propyl-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC传统名: N-(3-phenylprop-2-yn-1-yl)-N-propyl-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: N-(3-phenylprop-2-yn-1-yl)-N-propyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.557238
• LogD (pH = 7.4): 3.5577874
• Log P: 3.5577943
• 摩尔折射率: 116.395 cm^3
• 极化性: 41.089104 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 1.89
• LOG S: -3.54
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 9