2-(2,4-dioxoimidazolidin-1-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide

• ChemBase编号: 852133
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: C1(=O)NC(=O)CN1CC(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(CN1CC(=O)NC1=O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C16H20N4O3/c21-14(10-20-11-15(22)18-16(20)23)17-7-9-19-8-3-5-12-4-1-2-6-13(12)19/h1-2,4,6H,3,5,7-11H2,(H,17,21)(H,18,22,23)
• InChIKey: APEKLSKIYFLTBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxoimidazolidin-1-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-(2,4-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-2-(2,4-dioxo-1-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.617762
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.015482177
• LogD (pH = 7.4): 0.059178986
• Log P: 0.06239426
• 摩尔折射率: 85.1745 cm^3
• 极化性: 32.02745 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 1.47
• LOG S: -3.05
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5