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

• ChemBase编号: 517183
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)c2cc3cc(oc3cc2)C)CC1)C
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H20N4O3/c1-13-9-15-10-14(3-4-17(15)26-13)19(25)23-7-5-22(6-8-23)16-11-18(24)21(2)20-12-16/h3-4,9-12H,5-8H2,1-2H3
• InChIKey: AKJJIGIXVMHAQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8891986
• LogD (pH = 7.4): 0.8891995
• Log P: 0.8891995
• 摩尔折射率: 99.5344 cm^3
• 极化性: 37.255177 Å^3
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.34
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 2