N-(2,3-dihydro-1H-inden-2-yl)-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide

• ChemBase编号: 649486
• 分子式: C21H21FN2O
• 平均质量: 336.4026432
• 单一同位素质量: 336.16379152
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: O=C(N(C1Cc2c(C1)cccc2)C)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C21H21FN2O/c1-13-18(17-8-5-9-19(22)21(17)23-13)12-20(25)24(2)16-10-14-6-3-4-7-15(14)11-16/h3-9,16,23H,10-12H2,1-2H3
• InChIKey: OUCNKKPHHSBSHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.584073
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.8052187
• LogD (pH = 7.4): 3.8052187
• Log P: 3.8052187
• 摩尔折射率: 97.7812 cm^3
• 极化性: 38.07423 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.72
• LOG S: -4.83
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 3