N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-(2,4-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 467603
• 分子式: C16H17ClN4O3
• 平均质量: 348.78418
• 单一同位素质量: 348.0989181
• SMILES: C1(=O)NC(=O)CN1CC(=O)NCCc1c([nH]c2c1cc(cc2)Cl)C
• Canonical SMILES: Cc1c(CCNC(=O)CN2CC(=O)NC2=O)c2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C16H17ClN4O3/c1-9-11(12-6-10(17)2-3-13(12)19-9)4-5-18-14(22)7-21-8-15(23)20-16(21)24/h2-3,6,19H,4-5,7-8H2,1H3,(H,18,22)(H,20,23,24)
• InChIKey: ATUMLVLNHQSIOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.617755
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.58364195
• LogD (pH = 7.4): 0.58108217
• Log P: 0.58367467
• 摩尔折射率: 89.1549 cm^3
• 极化性: 34.98664 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: 1.73
• LOG S: -3.91
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5