4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[(3R)-4-hydroxy-3-methylbutyl]butanamide

• ChemBase编号: 733498
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: c1(nc(on1)CCCC(=O)NCC[C@H](CO)C)c1occc1
• Canonical SMILES: OC[C@@H](CCNC(=O)CCCc1onc(n1)c1ccco1)C
• InChI: InChI=1S/C15H21N3O4/c1-11(10-19)7-8-16-13(20)5-2-6-14-17-15(18-22-14)12-4-3-9-21-12/h3-4,9,11,19H,2,5-8,10H2,1H3,(H,16,20)/t11-/m1/s1
• InChIKey: LKDJUXWSBPYNSF-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[(3R)-4-hydroxy-3-methylbutyl]butanamide
• IUPAC传统名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[(3R)-4-hydroxy-3-methylbutyl]butanamide
• 别名: 4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-[(3R)-4-hydroxy-3-methylbutyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.90671
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3092794
• LogD (pH = 7.4): 1.3092796
• Log P: 1.3092796
• 摩尔折射率: 91.4039 cm^3
• 极化性: 31.059793 Å^3
• 极化表面积: 101.39 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: 0.003
• LOG S: -2.75
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 9