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

• ChemBase编号: 849499
• 分子式: C16H16F2N4O3
• 平均质量: 350.3200464
• 单一同位素质量: 350.11904683
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCCc1c2c([nH]c1C)c(cc(c2)F)F
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCCc1c(C)[nH]c2c1cc(F)cc2F
• InChI: InChI=1S/C16H16F2N4O3/c1-8-10(11-4-9(17)5-12(18)15(11)21-8)2-3-19-13(23)7-22-14(24)6-20-16(22)25/h4-5,21H,2-3,6-7H2,1H3,(H,19,23)(H,20,25)
• InChIKey: LMQXCPNACZTPAJ-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]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.007359
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.26503372
• LogD (pH = 7.4): 0.2650233
• Log P: 0.26503387
• 摩尔折射率: 84.7829 cm^3
• 极化性: 32.56408 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: 0.37
• LOG S: -2.07
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5