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

• ChemBase编号: 836074
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: c1c(N2CC(OCC2)CCNC(=O)C(OC)(C)C)cnn(c1=O)C
• Canonical SMILES: COC(C(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C)(C)C
• InChI: InChI=1S/C16H26N4O4/c1-16(2,23-4)15(22)17-6-5-13-11-20(7-8-24-13)12-9-14(21)19(3)18-10-12/h9-10,13H,5-8,11H2,1-4H3,(H,17,22)
• InChIKey: DQRUEJNOCSIQFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.006784
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.64717686
• LogD (pH = 7.4): -0.64717585
• Log P: -0.64717585
• 摩尔折射率: 91.2161 cm^3
• 极化性: 34.24261 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: -0.52
• LOG S: -2.53
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6