3-{[3-(methanesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,4,7-trimethyl-1H-indole

• ChemBase编号: 386524
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)Cc1nc(no1)CS(=O)(=O)C
• Canonical SMILES: Cc1[nH]c2c(c1Cc1onc(n1)CS(=O)(=O)C)c(C)ccc2C
• InChI: InChI=1S/C16H19N3O3S/c1-9-5-6-10(2)16-15(9)12(11(3)17-16)7-14-18-13(19-22-14)8-23(4,20)21/h5-6,17H,7-8H2,1-4H3
• InChIKey: ZGSMLYVLXZLOKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(methanesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,4,7-trimethyl-1H-indole
• IUPAC传统名: 3-{[3-(methanesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,4,7-trimethyl-1H-indole
• 别名: 2,4,7-trimethyl-3-({3-[(methylsulfonyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 15.370574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4843712
• LogD (pH = 7.4): 2.4843712
• Log P: 2.4843712
• 摩尔折射率: 90.5046 cm^3
• 极化性: 35.142586 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.59
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 4