N-ethyl-4-phenyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]butanamide

• ChemBase编号: 682778
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1c(noc1CCC)CN(C(=O)CCCc1ccccc1)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)CCCc1ccccc1)CC
• InChI: InChI=1S/C18H25N3O2/c1-3-9-17-19-16(20-23-17)14-21(4-2)18(22)13-8-12-15-10-6-5-7-11-15/h5-7,10-11H,3-4,8-9,12-14H2,1-2H3
• InChIKey: LNDKWOKONQQSSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7826688
• LogD (pH = 7.4): 3.782669
• Log P: 3.782669
• 摩尔折射率: 91.3398 cm^3
• 极化性: 34.5736 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.76
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 9