3-(2,5-dioxoimidazolidin-4-yl)-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 591532
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(CC#Cc1ccccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CCC1NC(=O)NC1=O)CC#Cc1ccccc1
• InChI: InChI=1S/C18H19N3O3/c1-2-12-21(13-6-9-14-7-4-3-5-8-14)16(22)11-10-15-17(23)20-18(24)19-15/h2-5,7-8,15H,1,10-13H2,(H2,19,20,23,24)
• InChIKey: KROIKHBVAXTFFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-3-(2,5-dioxoimidazolidin-4-yl)-N-(3-phenylprop-2-yn-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.636254
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3353381
• LogD (pH = 7.4): 1.3328848
• Log P: 1.3353695
• 摩尔折射率: 87.3532 cm^3
• 极化性: 33.991898 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.73
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 8