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

• ChemBase编号: 450614
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H18N4O3/c21-14(6-5-13-15(22)20-16(23)19-13)17-8-7-10-9-18-12-4-2-1-3-11(10)12/h1-4,9,13,18H,5-8H2,(H,17,21)(H2,19,20,22,23)
• InChIKey: GIYCPAVXJVWHRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.638323
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 0.29399157
• LogD (pH = 7.4): 0.2915499
• Log P: 0.29402283
• 摩尔折射率: 83.5034 cm^3
• 极化性: 33.164192 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: -0.31
• LOG S: -2.54
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 6