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

• ChemBase编号: 359856
• 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)OC(C)C)cnn(c1=O)C
• Canonical SMILES: CC(OC(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C15H24N4O4/c1-11(2)23-15(21)16-5-4-13-10-19(6-7-22-13)12-8-14(20)18(3)17-9-12/h8-9,11,13H,4-7,10H2,1-3H3,(H,16,21)
• InChIKey: DSEKPUPNFKCOTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.322449
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.081911184
• LogD (pH = 7.4): -0.081910335
• Log P: -0.08191032
• 摩尔折射率: 86.3465 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.21
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6