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

• ChemBase编号: 496334
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)Cc1nc(no1)CCC
• Canonical SMILES: CCCc1noc(n1)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C17H21N3O/c1-5-6-15-19-16(21-20-15)9-13-12(4)18-17-11(3)7-10(2)8-14(13)17/h7-8,18H,5-6,9H2,1-4H3
• InChIKey: WJDPVRDZMVSPQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.608477
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6643033
• LogD (pH = 7.4): 4.664304
• Log P: 4.664304
• 摩尔折射率: 86.0076 cm^3
• 极化性: 32.736084 Å^3
• 极化表面积: 54.71 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: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -4.6
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4