N-ethyl-4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylprop-2-en-1-yl)butanamide

• ChemBase编号: 531337
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(noc1CCCC(=O)N(CC(=C)C)CC)c1cc(OC)ccc1
• Canonical SMILES: CCN(C(=O)CCCc1onc(n1)c1cccc(c1)OC)CC(=C)C
• InChI: InChI=1S/C19H25N3O3/c1-5-22(13-14(2)3)18(23)11-7-10-17-20-19(21-25-17)15-8-6-9-16(12-15)24-4/h6,8-9,12H,2,5,7,10-11,13H2,1,3-4H3
• InChIKey: DFRMJBYRRTZAHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.3709505
• LogD (pH = 7.4): 3.3709507
• Log P: 3.3709507
• 摩尔折射率: 108.2923 cm^3
• 极化性: 37.614376 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 2.64
• LOG S: -3.96
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5