3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(1-phenylpropyl)propanamide

• ChemBase编号: 648847
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(nc(on1)CCC(=O)N(C(c1ccccc1)CC)C)c1c(OC)cccc1
• Canonical SMILES: CCC(N(C(=O)CCc1onc(n1)c1ccccc1OC)C)c1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-4-18(16-10-6-5-7-11-16)25(2)21(26)15-14-20-23-22(24-28-20)17-12-8-9-13-19(17)27-3/h5-13,18H,4,14-15H2,1-3H3
• InChIKey: FGURWKMBFPKXIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(1-phenylpropyl)propanamide
• IUPAC传统名: 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(1-phenylpropyl)propanamide
• 别名: 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(1-phenylpropyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2649364
• LogD (pH = 7.4): 4.264937
• Log P: 4.264937
• 摩尔折射率: 119.0534 cm^3
• 极化性: 41.926018 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.19
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8