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

• ChemBase编号: 737380
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: n1(c2c(c(c1C)CC(=O)NCCOC)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: COCCNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O3/c1-14-17(12-20(26)23-10-11-27-2)21-18(4-3-5-19(21)25)24(14)13-15-6-8-16(22)9-7-15/h6-9H,3-5,10-13H2,1-2H3,(H,23,26)
• InChIKey: FYRHHLGNSSIPRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.081976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.423021
• LogD (pH = 7.4): 2.423021
• Log P: 2.423021
• 摩尔折射率: 103.0624 cm^3
• 极化性: 38.632366 Å^3
• 极化表面积: 60.33 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.72
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6