5-{2-[2-(cyclohexylamino)ethyl]morpholin-4-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 539413
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1c(N2CC(OCC2)CCNC2CCCCC2)cnn(c1=O)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCOC(C1)CCNC1CCCCC1
• InChI: InChI=1S/C17H28N4O2/c1-20-17(22)11-15(12-19-20)21-9-10-23-16(13-21)7-8-18-14-5-3-2-4-6-14/h11-12,14,16,18H,2-10,13H2,1H3
• InChIKey: YLCDSNKICOLBBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(cyclohexylamino)ethyl]morpholin-4-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{2-[2-(cyclohexylamino)ethyl]morpholin-4-yl}-2-methylpyridazin-3-one
• 别名: 5-{2-[2-(cyclohexylamino)ethyl]-4-morpholinyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2992668
• LogD (pH = 7.4): -2.049132
• Log P: 0.9384199
• 摩尔折射率: 91.9005 cm^3
• 极化性: 34.909954 Å^3
• 极化表面积: 57.17 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.92
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5