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

• ChemBase编号: 712752
• 分子式: C14H22N4O4
• 平均质量: 310.34888
• 单一同位素质量: 310.1641052
• SMILES: c1c(N2CC(OCC2)CCNC(=O)COC)cnn(c1=O)C
• Canonical SMILES: COCC(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C14H22N4O4/c1-17-14(20)7-11(8-16-17)18-5-6-22-12(9-18)3-4-15-13(19)10-21-2/h7-8,12H,3-6,9-10H2,1-2H3,(H,15,19)
• InChIKey: DGZWXPBVIINZQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.996205
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.648707
• LogD (pH = 7.4): -1.648706
• Log P: -1.648706
• 摩尔折射率: 82.0089 cm^3
• 极化性: 30.586853 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: -1.22
• LOG S: -1.73
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6