2-{1-[(2-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}-N-[2-(methylsulfanyl)ethyl]acetamide

• ChemBase编号: 665479
• 分子式: C21H25FN2O2S
• 平均质量: 388.4988032
• 单一同位素质量: 388.16207727
• SMILES: n1(c2c(c(c1C)CC(=O)NCCSC)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: CSCCNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F
• InChI: InChI=1S/C21H25FN2O2S/c1-14-16(12-20(26)23-10-11-27-2)21-18(8-5-9-19(21)25)24(14)13-15-6-3-4-7-17(15)22/h3-4,6-7H,5,8-13H2,1-2H3,(H,23,26)
• InChIKey: UVFYOYYKRUEKTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}-N-[2-(methylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-[2-(methylsulfanyl)ethyl]acetamide
• 别名: 2-[1-(2-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-[2-(methylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.960548
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2623658
• LogD (pH = 7.4): 3.2623658
• Log P: 3.2623658
• 摩尔折射率: 109.1448 cm^3
• 极化性: 40.98487 Å^3
• 极化表面积: 51.1 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: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.47
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 6