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

• ChemBase编号: 659786
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: n1(c2c(c(c1C)CC(=O)NCCF)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: FCCNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H22F2N2O2/c1-13-16(11-19(26)23-10-9-21)20-17(3-2-4-18(20)25)24(13)12-14-5-7-15(22)8-6-14/h5-8H,2-4,9-12H2,1H3,(H,23,26)
• InChIKey: IOKVQIWYESIKHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.313718
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6709864
• LogD (pH = 7.4): 2.6709864
• Log P: 2.6709864
• 摩尔折射率: 96.6191 cm^3
• 极化性: 35.822613 Å^3
• 极化表面积: 51.1 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: 2
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.78
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 6