2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]acetamide

• ChemBase编号: 481484
• 分子式: C15H15N5O4
• 平均质量: 329.3107
• 单一同位素质量: 329.11240399
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C15H15N5O4/c21-12(8-20-13(22)7-17-15(20)24)16-6-5-11-18-10-4-2-1-3-9(10)14(23)19-11/h1-4H,5-8H2,(H,16,21)(H,17,24)(H,18,19,23)
• InChIKey: MGVAOQCRHCTXEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-[2-(4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.890893
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6233681
• LogD (pH = 7.4): -1.621104
• Log P: -1.6200454
• 摩尔折射率: 84.2765 cm^3
• 极化性: 30.927074 Å^3
• 极化表面积: 119.97 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: 5
• 质子供体: 3
• Log P: -1.62
• LOG S: -1.53
• 极化表面积: 124.26 Å^2
• 可自由旋转的化学键: 5