N-(furan-2-ylmethyl)-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylpropyl)propanamide

• ChemBase编号: 772425
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(nc(on1)CCC(=O)N(Cc1occc1)CC(C)C)c1c(C)cccc1
• Canonical SMILES: CC(CN(C(=O)CCc1onc(n1)c1ccccc1C)Cc1ccco1)C
• InChI: InChI=1S/C21H25N3O3/c1-15(2)13-24(14-17-8-6-12-26-17)20(25)11-10-19-22-21(23-27-19)18-9-5-4-7-16(18)3/h4-9,12,15H,10-11,13-14H2,1-3H3
• InChIKey: RRMLMWMZEFRTAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylpropyl)propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylpropyl)propanamide
• 别名: N-(2-furylmethyl)-N-isobutyl-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3366137
• LogD (pH = 7.4): 4.336614
• Log P: 4.336614
• 摩尔折射率: 114.8237 cm^3
• 极化性: 39.875237 Å^3
• 极化表面积: 72.37 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: 3.12
• LOG S: -4.54
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 8