N-[2-(ethylsulfanyl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 724515
• 分子式: C17H24N2OS
• 平均质量: 304.45026
• 单一同位素质量: 304.1609344
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCCSCC
• Canonical SMILES: CCSCCNC(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C17H24N2OS/c1-5-21-7-6-18-16(20)10-14-13(4)19-17-12(3)8-11(2)9-15(14)17/h8-9,19H,5-7,10H2,1-4H3,(H,18,20)
• InChIKey: CKELKHVZTMBXSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylsulfanyl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(ethylsulfanyl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[2-(ethylthio)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.102556
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.3982928
• LogD (pH = 7.4): 3.3982928
• Log P: 3.3982928
• 摩尔折射率: 92.3268 cm^3
• 极化性: 36.169773 Å^3
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.0
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 6