N-{2-[(2,4-dimethylphenyl)carbamoyl]ethyl}-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamide

• ChemBase编号: 634095
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: c1(nc(on1)CCCC(=O)NCCC(=O)Nc1c(cc(cc1)C)C)c1occc1
• Canonical SMILES: O=C(NCCC(=O)Nc1ccc(cc1C)C)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C21H24N4O4/c1-14-8-9-16(15(2)13-14)23-19(27)10-11-22-18(26)6-3-7-20-24-21(25-29-20)17-5-4-12-28-17/h4-5,8-9,12-13H,3,6-7,10-11H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: DUQHKOZAWNKBAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2,4-dimethylphenyl)carbamoyl]ethyl}-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamide
• IUPAC传统名: N-{2-[(2,4-dimethylphenyl)carbamoyl]ethyl}-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamide
• 别名: N-{3-[(2,4-dimethylphenyl)amino]-3-oxopropyl}-4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]butanamide

理论计算性质

JChem

• Acid pKa: 14.545319
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2764552
• LogD (pH = 7.4): 3.2764552
• Log P: 3.2764552
• 摩尔折射率: 120.2737 cm^3
• 极化性: 41.049374 Å^3
• 极化表面积: 110.26 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: 2
• Log P: 1.92
• LOG S: -3.73
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 9