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

• ChemBase编号: 396101
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1nc(oc1CCc1cc(OC)ccc1)CCC(=O)N(CC(=C)C)CC
• Canonical SMILES: COc1cccc(c1)CCc1nnc(o1)CCC(=O)N(CC(=C)C)CC
• InChI: InChI=1S/C20H27N3O3/c1-5-23(14-15(2)3)20(24)12-11-19-22-21-18(26-19)10-9-16-7-6-8-17(13-16)25-4/h6-8,13H,2,5,9-12,14H2,1,3-4H3
• InChIKey: XFOQSPYUANRQSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1187434
• LogD (pH = 7.4): 2.1187434
• Log P: 2.1187434
• 摩尔折射率: 102.3533 cm^3
• 极化性: 38.620495 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -3.77
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8