4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]butanamide

• ChemBase编号: 383585
• 分子式: C20H26N6O3
• 平均质量: 398.45884
• 单一同位素质量: 398.20663872
• SMILES: c1(ncnn1CCC)C(NC(=O)CCCc1nc(no1)c1cc(OC)ccc1)C
• Canonical SMILES: CCCn1ncnc1C(NC(=O)CCCc1onc(n1)c1cccc(c1)OC)C
• InChI: InChI=1S/C20H26N6O3/c1-4-11-26-20(21-13-22-26)14(2)23-17(27)9-6-10-18-24-19(25-29-18)15-7-5-8-16(12-15)28-3/h5,7-8,12-14H,4,6,9-11H2,1-3H3,(H,23,27)
• InChIKey: HHFQDHJGBFQVSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.611596
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6964273
• LogD (pH = 7.4): 2.6964636
• Log P: 2.6964664
• 摩尔折射率: 130.9859 cm^3
• 极化性: 41.48327 Å^3
• 极化表面积: 107.96 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: 7
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.52
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 10