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

• ChemBase编号: 792799
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)CC1NCCOC1
• Canonical SMILES: O=C(CC1COCCN1)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C18H22N4O3/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/h1-7,15,19H,8-13H2,(H,20,23)
• InChIKey: UJUBPDCDJVVJRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.52837
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0967891
• LogD (pH = 7.4): -0.38022143
• Log P: 0.19215134
• 摩尔折射率: 94.5721 cm^3
• 极化性: 36.09316 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: -1.32
• LOG S: -1.88
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6