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

• ChemBase编号: 823321
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: n1(c2c(c(c1C)CC(=O)NC)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: CNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O2/c1-12-15(10-18(24)21-2)19-16(4-3-5-17(19)23)22(12)11-13-6-8-14(20)9-7-13/h6-9H,3-5,10-11H2,1-2H3,(H,21,24)
• InChIKey: SAYHHBVKXNHYAR-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-methylacetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-methylacetamide
• 别名: 2-[1-(4-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.260765
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4699967
• LogD (pH = 7.4): 2.4699967
• Log P: 2.4699967
• 摩尔折射率: 92.0189 cm^3
• 极化性: 34.244637 Å^3
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.34
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4