N-{[1-(ethoxymethyl)cyclobutyl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 326817
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCC1(COCC)CCC1
• Canonical SMILES: CCOCC1(CCC1)CNC(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H30N2O2/c1-5-25-13-21(9-6-10-21)12-22-18(24)11-17-16(4)23-20-15(3)8-7-14(2)19(17)20/h7-8,23H,5-6,9-13H2,1-4H3,(H,22,24)
• InChIKey: YTGSNGLHNOVNAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.084063
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6752038
• LogD (pH = 7.4): 3.6752038
• Log P: 3.6752038
• 摩尔折射率: 102.6187 cm^3
• 极化性: 40.42661 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.52
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 7