N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide

• ChemBase编号: 387258
• 分子式: C17H18F2N4O3
• 平均质量: 364.3466264
• 单一同位素质量: 364.1346969
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCCc1c2c([nH]c1C)c(cc(c2)F)F
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCc1c(C)[nH]c2c1cc(F)cc2F
• InChI: InChI=1S/C17H18F2N4O3/c1-8-10(11-6-9(18)7-12(19)15(11)21-8)4-5-20-14(24)3-2-13-16(25)23-17(26)22-13/h6-7,13,21H,2-5H2,1H3,(H,20,24)(H2,22,23,25,26)
• InChIKey: LUSIWLANVGXWSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• IUPAC传统名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• 别名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(2,5-dioxo-4-imidazolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.637551
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 0.7789567
• LogD (pH = 7.4): 0.7765107
• Log P: 0.778988
• 摩尔折射率: 89.0859 cm^3
• 极化性: 34.38578 Å^3
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 0.38
• LOG S: -2.18
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 6