2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide

• ChemBase编号: 443631
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N(Cc1c(OCC=C)cccc1)CC
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)Cn1ccc(=O)[nH]c1=O)CC
• InChI: InChI=1S/C18H21N3O4/c1-3-11-25-15-8-6-5-7-14(15)12-20(4-2)17(23)13-21-10-9-16(22)19-18(21)24/h3,5-10H,1,4,11-13H2,2H3,(H,19,22,24)
• InChIKey: JGSGULADOVXRNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-(2,4-dioxo-3H-pyrimidin-1-yl)-N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• 别名: N-[2-(allyloxy)benzyl]-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 9.746826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1416132
• LogD (pH = 7.4): 1.1397101
• Log P: 1.1416376
• 摩尔折射率: 93.5533 cm^3
• 极化性: 35.54176 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.08
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 8