6-{3-oxo-3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 383218
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1[nH]c(=O)ccc1CCC(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1ccccc1)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C19H24N4O3/c24-18-8-6-16(20-21-18)7-9-19(25)23-12-10-22(11-13-23)14-15-26-17-4-2-1-3-5-17/h1-6,8H,7,9-15H2,(H,21,24)
• InChIKey: UYGZZYQWNQMWJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-oxo-3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{3-oxo-3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl}-2H-pyridazin-3-one
• 别名: 6-{3-oxo-3-[4-(2-phenoxyethyl)-1-piperazinyl]propyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.502897
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.59828913
• LogD (pH = 7.4): 0.574128
• Log P: 0.6595438
• 摩尔折射率: 99.5486 cm^3
• 极化性: 37.928856 Å^3

Provided by Chembridge

• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.35