2-[2-oxo-2-(3-phenoxyazetidin-1-yl)ethyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 614388
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)N1CC(C1)Oc1ccccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C20H24N4O3/c25-19-11-16(22-9-5-2-6-10-22)12-21-24(19)15-20(26)23-13-18(14-23)27-17-7-3-1-4-8-17/h1,3-4,7-8,11-12,18H,2,5-6,9-10,13-15H2
• InChIKey: NSMNJJJPCSFCJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-oxo-2-(3-phenoxyazetidin-1-yl)ethyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-oxo-2-(3-phenoxyazetidin-1-yl)ethyl]-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-[2-oxo-2-(3-phenoxyazetidin-1-yl)ethyl]-5-piperidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.564512
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.103377
• LogD (pH = 7.4): 1.1033771
• Log P: 1.1033771
• 摩尔折射率: 102.6474 cm^3
• 极化性: 38.66063 Å^3
• 极化表面积: 65.45 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: 0
• Log P: 1.3
• LOG S: -3.0
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5