2-(2,4-dioxoimidazolidin-1-yl)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide

• ChemBase编号: 490763
• 分子式: C21H19FN4O3
• 平均质量: 394.3989632
• 单一同位素质量: 394.14411871
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CN1C(=O)NC(=O)C1)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(CN1CC(=O)NC1=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C21H19FN4O3/c1-12-15-8-13(9-23-18(27)10-26-11-19(28)25-21(26)29)6-7-17(15)24-20(12)14-4-2-3-5-16(14)22/h2-8,24H,9-11H2,1H3,(H,23,27)(H,25,28,29)
• InChIKey: PMSXPVXPVZZEOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxoimidazolidin-1-yl)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2,4-dioxoimidazolidin-1-yl)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide
• 别名: 2-(2,4-dioxoimidazolidin-1-yl)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.617754
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7147245
• LogD (pH = 7.4): 1.7121648
• Log P: 1.7147573
• 摩尔折射率: 104.7167 cm^3
• 极化性: 41.826355 Å^3
• 极化表面积: 94.3 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: 3
• Log P: 2.4
• LOG S: -4.12
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5