2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(1H-indol-1-yl)ethyl]-N-methylacetamide

• ChemBase编号: 454673
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CN(C(=O)CN1C(=O)CNC1=O)CCn1ccc2c1cccc2
• InChI: InChI=1S/C16H18N4O3/c1-18(15(22)11-20-14(21)10-17-16(20)23)8-9-19-7-6-12-4-2-3-5-13(12)19/h2-7H,8-11H2,1H3,(H,17,23)
• InChIKey: XBTGMZGTDLWSOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2435665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.016007278
• LogD (pH = 7.4): 0.0160012
• Log P: 0.016007354
• 摩尔折射率: 83.7152 cm^3
• 极化性: 33.165127 Å^3
• 极化表面积: 74.65 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: 4
• 质子供体: 1
• Log P: -0.2
• LOG S: -3.31
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5