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

• ChemBase编号: 527054
• 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)N(CCO)C)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: OCCN(C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H25FN2O3/c1-14-17(12-20(27)23(2)10-11-25)21-18(4-3-5-19(21)26)24(14)13-15-6-8-16(22)9-7-15/h6-9,25H,3-5,10-13H2,1-2H3
• InChIKey: MGZJRJDKPMFWBF-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-hydroxyethyl)-N-methylacetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-(2-hydroxyethyl)-N-methylacetamide
• 别名: 2-[1-(4-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.496308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0035706
• LogD (pH = 7.4): 2.0035708
• Log P: 2.0035708
• 摩尔折射率: 103.2079 cm^3
• 极化性: 38.56172 Å^3
• 极化表面积: 62.54 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: 1
• Log P: 2.31
• LOG S: -4.11
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 6