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

• ChemBase编号: 421659
• 分子式: C16H17ClN4O3
• 平均质量: 348.78418
• 单一同位素质量: 348.0989181
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCCc1c([nH]c2c1cc(cc2)Cl)C
• Canonical SMILES: Cc1c(CCNC(=O)CC2NC(=O)NC2=O)c2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C16H17ClN4O3/c1-8-10(11-6-9(17)2-3-12(11)19-8)4-5-18-14(22)7-13-15(23)21-16(24)20-13/h2-3,6,13,19H,4-5,7H2,1H3,(H,18,22)(H2,20,21,23,24)
• InChIKey: BJSXXJKGHMOYKD-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-(2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.631029
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 0.8089359
• LogD (pH = 7.4): 0.80645293
• Log P: 0.80896765
• 摩尔折射率: 88.7029 cm^3
• 极化性: 34.98664 Å^3
• 极化表面积: 103.09 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: 4
• Log P: 0.76
• LOG S: -2.39
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 5