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

• ChemBase编号: 452179
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(nc(on1)CCC(=O)N(CCCC1OCCC1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)CCC(=O)N(CCCC1CCCO1)C
• InChI: InChI=1S/C20H27N3O4/c1-23(13-5-7-15-8-6-14-26-15)19(24)12-11-18-21-20(22-27-18)16-9-3-4-10-17(16)25-2/h3-4,9-10,15H,5-8,11-14H2,1-2H3
• InChIKey: QRRVUPKRUKARAY-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-[3-(oxolan-2-yl)propyl]propanamide
• IUPAC传统名: 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[3-(oxolan-2-yl)propyl]propanamide
• 别名: 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[3-(tetrahydrofuran-2-yl)propyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5007093
• LogD (pH = 7.4): 2.5007095
• Log P: 2.5007095
• 摩尔折射率: 113.2627 cm^3
• 极化性: 39.68112 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.67
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 9