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

• ChemBase编号: 771693
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1c(N2CC(OCC2)CCNC(=O)CCC)cnn(c1=O)C
• Canonical SMILES: CCCC(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H24N4O3/c1-3-4-14(20)16-6-5-13-11-19(7-8-22-13)12-9-15(21)18(2)17-10-12/h9-10,13H,3-8,11H2,1-2H3,(H,16,20)
• InChIKey: MFKOOWYAIFVJGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.620637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.329481
• LogD (pH = 7.4): -0.32947993
• Log P: -0.32947993
• 摩尔折射率: 84.7834 cm^3
• 极化性: 31.68163 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.76
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6