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

• ChemBase编号: 640685
• 分子式: C18H22N4O6
• 平均质量: 390.39048
• 单一同位素质量: 390.15393444
• SMILES: c1c(N2CC(OCC2)CCNC(=O)c2cc(=O)c(co2)OC)cnn(c1=O)C
• Canonical SMILES: COc1coc(cc1=O)C(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H22N4O6/c1-21-17(24)7-12(9-20-21)22-5-6-27-13(10-22)3-4-19-18(25)15-8-14(23)16(26-2)11-28-15/h7-9,11,13H,3-6,10H2,1-2H3,(H,19,25)
• InChIKey: OEEFKBVXOYOTSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: 5-methoxy-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}-4-oxopyran-2-carboxamide
• 别名: 5-methoxy-N-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.497856
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.1664308
• LogD (pH = 7.4): -1.1664296
• Log P: -1.1664296
• 摩尔折射率: 102.8712 cm^3
• 极化性: 37.558067 Å^3
• 极化表面积: 109.77 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: 7
• 质子供体: 1
• Log P: -1.52
• LOG S: -2.06
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 6