N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 555793
• 分子式: C15H15FN2O3S
• 平均质量: 322.3546032
• 单一同位素质量: 322.07874157
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Cc1c([nH]c2c1cccc2F)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H15FN2O3S/c1-9-12(11-3-2-4-13(16)15(11)17-9)7-14(19)18-10-5-6-22(20,21)8-10/h2-6,10,17H,7-8H2,1H3,(H,18,19)
• InChIKey: MNJDJMZHOJWESV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.996878
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.56500113
• LogD (pH = 7.4): 0.56500024
• Log P: 0.5650012
• 摩尔折射率: 80.9982 cm^3
• 极化性: 32.44246 Å^3
• 极化表面积: 79.03 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: 3
• 质子供体: 2
• Log P: 0.15
• LOG S: -2.99
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 3