2-butyl-N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase编号: 352323
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(onc1CC)c1ccc(NC(=O)N2C(C=CC2)CCCC)cc1
• Canonical SMILES: CCCCC1C=CCN1C(=O)Nc1ccc(cc1)c1onc(n1)CC
• InChI: InChI=1S/C19H24N4O2/c1-3-5-7-16-8-6-13-23(16)19(24)20-15-11-9-14(10-12-15)18-21-17(4-2)22-25-18/h6,8-12,16H,3-5,7,13H2,1-2H3,(H,20,24)
• InChIKey: UTAXNQVDNVEMHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC传统名: 2-butyl-N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-2,5-dihydropyrrole-1-carboxamide
• 别名: 2-butyl-N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-2,5-dihydro-1H-pyrrole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.649824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6494393
• LogD (pH = 7.4): 4.6494374
• Log P: 4.64944
• 摩尔折射率: 110.8545 cm^3
• 极化性: 37.252724 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.06
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6