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

• ChemBase编号: 850720
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1c(N2CC(OCC2)CCNC(=O)C(CC)(C)C)cnn(c1=O)C
• Canonical SMILES: CCC(C(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C)(C)C
• InChI: InChI=1S/C17H28N4O3/c1-5-17(2,3)16(23)18-7-6-14-12-21(8-9-24-14)13-10-15(22)20(4)19-11-13/h10-11,14H,5-9,12H2,1-4H3,(H,18,23)
• InChIKey: VBYOYGAFRPUBRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.620145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7695194
• LogD (pH = 7.4): 0.76952064
• Log P: 0.76952064
• 摩尔折射率: 93.8589 cm^3
• 极化性: 35.34793 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.25
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6