5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 493222
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2cc3c(OCC3)cc2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C18H22N4O2/c1-20-18(23)11-16(12-19-20)22-7-5-21(6-8-22)13-14-2-3-17-15(10-14)4-9-24-17/h2-3,10-12H,4-9,13H2,1H3
• InChIKey: DQMCEEWHACJVFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-methylpyridazin-3-one
• 别名: 5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-piperazinyl]-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1431812
• LogD (pH = 7.4): 0.56738394
• Log P: 1.0561364
• 摩尔折射率: 94.9873 cm^3
• 极化性: 35.19446 Å^3
• 极化表面积: 48.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.46
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3