3,5-dimethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-indole-2-carboxamide

• ChemBase编号: 714148
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C16H18N4O2S/c1-9-4-5-12-11(6-9)10(2)15(18-12)16(21)17-7-14-19-13(8-23-3)20-22-14/h4-6,18H,7-8H2,1-3H3,(H,17,21)
• InChIKey: OSKUUOAGDUZKJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-indole-2-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-indole-2-carboxamide
• 别名: 3,5-dimethyl-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.773616
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7572877
• LogD (pH = 7.4): 2.7572875
• Log P: 2.7572877
• 摩尔折射率: 92.7398 cm^3
• 极化性: 35.185074 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.22
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5