2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide

• ChemBase编号: 689342
• 分子式: C22H21FN2O3S
• 平均质量: 412.4771432
• 单一同位素质量: 412.12569176
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CC1C=CS(=O)(=O)C1)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(CC1C=CS(=O)(=O)C1)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C22H21FN2O3S/c1-14-18-10-15(12-24-21(26)11-16-8-9-29(27,28)13-16)6-7-20(18)25-22(14)17-4-2-3-5-19(17)23/h2-10,16,25H,11-13H2,1H3,(H,24,26)
• InChIKey: MHJAPQVGADRXLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide
• 别名: 2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.515524
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4492855
• LogD (pH = 7.4): 2.4492855
• Log P: 2.4492855
• 摩尔折射率: 111.3558 cm^3
• 极化性: 45.18055 Å^3
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.71
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 5