N-methyl-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide

• ChemBase编号: 416805
• 分子式: C25H38N4O2
• 平均质量: 426.59482
• 单一同位素质量: 426.29947648
• SMILES: n1nc(oc1CCC(=O)N(C1CC(NC(C1)(C)C)(C)C)C)CCCCc1ccccc1
• Canonical SMILES: CN(C1CC(C)(C)NC(C1)(C)C)C(=O)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C25H38N4O2/c1-24(2)17-20(18-25(3,4)28-24)29(5)23(30)16-15-22-27-26-21(31-22)14-10-9-13-19-11-7-6-8-12-19/h6-8,11-12,20,28H,9-10,13-18H2,1-5H3
• InChIKey: IDDYGXOICRRQLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
• IUPAC传统名: N-methyl-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
• 别名: N-methyl-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-(2,2,6,6-tetramethyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36010453
• LogD (pH = 7.4): 0.07678563
• Log P: 2.8721948
• 摩尔折射率: 125.1692 cm^3
• 极化性: 48.186966 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 2.33
• LOG S: -5.55
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 9