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

• ChemBase编号: 724530
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)Cc1nc(no1)CC
• Canonical SMILES: CCc1noc(n1)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C16H19N3O/c1-5-13-18-14(20-19-13)8-12-11(4)17-16-10(3)7-6-9(2)15(12)16/h6-7,17H,5,8H2,1-4H3
• InChIKey: IZCPDVMNHHQUFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.758808
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2440643
• LogD (pH = 7.4): 4.2440643
• Log P: 4.2440643
• 摩尔折射率: 81.4066 cm^3
• 极化性: 30.891712 Å^3
• 极化表面积: 54.71 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: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.04
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 3