4-{5-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2,4-oxadiazol-3-yl}-1H-indole

• ChemBase编号: 685735
• 分子式: C15H12N4O2
• 平均质量: 280.28138
• 单一同位素质量: 280.09602564
• SMILES: c1(nc(on1)Cc1onc(c1)C)c1c2c([nH]cc2)ccc1
• Canonical SMILES: Cc1noc(c1)Cc1onc(n1)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C15H12N4O2/c1-9-7-10(20-18-9)8-14-17-15(19-21-14)12-3-2-4-13-11(12)5-6-16-13/h2-7,16H,8H2,1H3
• InChIKey: HMJBMRHUIYWFLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2,4-oxadiazol-3-yl}-1H-indole
• IUPAC传统名: 4-{5-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2,4-oxadiazol-3-yl}-1H-indole
• 别名: 4-{5-[(3-methyl-5-isoxazolyl)methyl]-1,2,4-oxadiazol-3-yl}-1H-indole

理论计算性质

JChem

• Acid pKa: 15.955592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8218448
• LogD (pH = 7.4): 2.8218577
• Log P: 2.821858
• 摩尔折射率: 88.2453 cm^3
• 极化性: 30.018667 Å^3
• 极化表面积: 80.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.66
• 极化表面积: 80.74 Å^2
• 可自由旋转的化学键: 3