2-(morpholin-3-yl)-N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]acetamide

• ChemBase编号: 640961
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1=C(CCC(=O)N1CCNC(=O)CC1NCCOC1)c1ccccc1
• Canonical SMILES: O=C(CC1COCCN1)NCCN1N=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C18H24N4O3/c23-17(12-15-13-25-11-9-19-15)20-8-10-22-18(24)7-6-16(21-22)14-4-2-1-3-5-14/h1-5,15,19H,6-13H2,(H,20,23)
• InChIKey: UWVZDWCEPDCOLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-3-yl)-N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(morpholin-3-yl)-N-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)ethyl]acetamide
• 别名: 2-(3-morpholinyl)-N-[2-(6-oxo-3-phenyl-5,6-dihydro-1(4H)-pyridazinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.5648365
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.454396
• LogD (pH = 7.4): -0.7377905
• Log P: -0.1654173
• 摩尔折射率: 93.5021 cm^3
• 极化性: 36.338646 Å^3
• 极化表面积: 83.03 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: 2
• Log P: -2.26
• LOG S: -1.09
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 6