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

• ChemBase编号: 663421
• 分子式: C22H27FN2O3
• 平均质量: 386.4597832
• 单一同位素质量: 386.20057095
• SMILES: n1(c2c(c(c1C)CC(=O)N(CCO)CC)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: OCCN(C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F)CC
• InChI: InChI=1S/C22H27FN2O3/c1-3-24(11-12-26)21(28)13-18-15(2)25(14-16-7-9-17(23)10-8-16)19-5-4-6-20(27)22(18)19/h7-10,26H,3-6,11-14H2,1-2H3
• InChIKey: OZJDDVOMKJVELA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.495831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3603785
• LogD (pH = 7.4): 2.3603787
• Log P: 2.3603787
• 摩尔折射率: 107.9565 cm^3
• 极化性: 40.396957 Å^3
• 极化表面积: 62.54 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: 2.59
• LOG S: -4.23
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 7