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

• ChemBase编号: 344416
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)C2Cc3c(OC2)cccc3)CC1)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H22N4O3/c1-21-18(24)11-16(12-20-21)22-6-8-23(9-7-22)19(25)15-10-14-4-2-3-5-17(14)26-13-15/h2-5,11-12,15H,6-10,13H2,1H3
• InChIKey: PLNVXVVVQHONCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperazin-1-yl]-2-methylpyridazin-3-one
• 别名: 5-[4-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-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): 0.57836866
• LogD (pH = 7.4): 0.57836974
• Log P: 0.57836974
• 摩尔折射率: 98.7471 cm^3
• 极化性: 36.822227 Å^3
• 极化表面积: 65.45 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: 0.19
• LOG S: -3.26
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2