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

• ChemBase编号: 403725
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1c(N2CC(OCC2)CCNC(=O)C2CCOCC2)cnn(c1=O)C
• Canonical SMILES: O=C(C1CCOCC1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H26N4O4/c1-20-16(22)10-14(11-19-20)21-6-9-25-15(12-21)2-5-18-17(23)13-3-7-24-8-4-13/h10-11,13,15H,2-9,12H2,1H3,(H,18,23)
• InChIKey: AEIDNXRRCVSMQD-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}oxane-4-carboxamide
• IUPAC传统名: N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}oxane-4-carboxamide
• 别名: N-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.473702
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0535798
• LogD (pH = 7.4): -1.0535786
• Log P: -1.0535786
• 摩尔折射率: 94.3062 cm^3
• 极化性: 35.358868 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5