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

• ChemBase编号: 612181
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: n1(c(cc2c1cccc2)C)CCc1nc(no1)CS(=O)(=O)C
• Canonical SMILES: Cc1cc2c(n1CCc1onc(n1)CS(=O)(=O)C)cccc2
• InChI: InChI=1S/C15H17N3O3S/c1-11-9-12-5-3-4-6-13(12)18(11)8-7-15-16-14(17-21-15)10-22(2,19)20/h3-6,9H,7-8,10H2,1-2H3
• InChIKey: DGFWHRLLSXQNEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.39813
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.789231
• LogD (pH = 7.4): 1.789231
• Log P: 1.789231
• 摩尔折射率: 84.7953 cm^3
• 极化性: 33.381016 Å^3
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.44
• LOG S: -1.91
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 5