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

• ChemBase编号: 734538
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1c(N2CC(OCC2)CCNC(=O)CC(C)C)cnn(c1=O)C
• Canonical SMILES: CC(CC(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C16H26N4O3/c1-12(2)8-15(21)17-5-4-14-11-20(6-7-23-14)13-9-16(22)19(3)18-10-13/h9-10,12,14H,4-8,11H2,1-3H3,(H,17,21)
• InChIKey: KNCXCRCTZMEEMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}butanamide
• IUPAC传统名: 3-methyl-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}butanamide
• 别名: 3-methyl-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: 15.669313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.042461924
• LogD (pH = 7.4): -0.042460844
• Log P: -0.042460825
• 摩尔折射率: 89.332 cm^3
• 极化性: 33.51414 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: 0.35
• LOG S: -3.16
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6