N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-3-propanamidobenzamide

• ChemBase编号: 549968
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(noc1C1CCC1)CN(C(=O)c1cc(NC(=O)CC)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)NC(=O)CC)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C19H24N4O3/c1-3-17(24)20-15-10-6-9-14(11-15)19(25)23(4-2)12-16-21-18(26-22-16)13-7-5-8-13/h6,9-11,13H,3-5,7-8,12H2,1-2H3,(H,20,24)
• InChIKey: CHGHXMIXGRMZAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9110124
• LogD (pH = 7.4): 2.9110124
• Log P: 2.9110124
• 摩尔折射率: 100.3486 cm^3
• 极化性: 36.70495 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.48
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7