propyl N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}carbamate

• ChemBase编号: 495718
• 分子式: C15H24N4O4
• 平均质量: 324.37546
• 单一同位素质量: 324.17975527
• SMILES: c1c(N2CC(OCC2)CCNC(=O)OCCC)cnn(c1=O)C
• Canonical SMILES: CCCOC(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H24N4O4/c1-3-7-23-15(21)16-5-4-13-11-19(6-8-22-13)12-9-14(20)18(2)17-10-12/h9-10,13H,3-8,11H2,1-2H3,(H,16,21)
• InChIKey: PYWQMNNEQYXOKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}carbamate
• IUPAC传统名: propyl N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}carbamate
• 别名: propyl {2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}carbamate

理论计算性质

JChem

• Acid pKa: 15.368488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.024036186
• LogD (pH = 7.4): 0.024037035
• Log P: 0.02403705
• 摩尔折射率: 86.4517 cm^3
• 极化性: 32.41385 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.37
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7