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

• ChemBase编号: 519312
• 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)NCC(O)C)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: CC(CNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F)O
• InChI: InChI=1S/C21H25FN2O3/c1-13(25)11-23-20(27)10-16-14(2)24(12-15-6-3-4-7-17(15)22)18-8-5-9-19(26)21(16)18/h3-4,6-7,13,25H,5,8-12H2,1-2H3,(H,23,27)
• InChIKey: JPDCOLYPUFXNKR-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-hydroxypropyl)acetamide
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-(2-hydroxypropyl)acetamide
• 别名: 2-[1-(2-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(2-hydroxypropyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.707766
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1964695
• LogD (pH = 7.4): 2.1964695
• Log P: 2.1964695
• 摩尔折射率: 102.73 cm^3
• 极化性: 38.563427 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -4.4
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6