N-methyl-N-[2-(methylsulfanyl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 539211
• 分子式: C17H24N2OS
• 平均质量: 304.45026
• 单一同位素质量: 304.1609344
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N(CCSC)C
• Canonical SMILES: CSCCN(C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)C
• InChI: InChI=1S/C17H24N2OS/c1-11-6-7-12(2)17-16(11)14(13(3)18-17)10-15(20)19(4)8-9-21-5/h6-7,18H,8-10H2,1-5H3
• InChIKey: INPWNJPBPVKXGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(methylsulfanyl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(methylsulfanyl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-methyl-N-[2-(methylthio)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.964775
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.368939
• LogD (pH = 7.4): 3.368939
• Log P: 3.368939
• 摩尔折射率: 92.4257 cm^3
• 极化性: 36.169033 Å^3
• 极化表面积: 36.1 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: 1
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.09
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 5