2-{[2-(difluoromethoxy)phenyl]methyl}-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 334076
• 分子式: C18H22F2N4O2
• 平均质量: 364.3896864
• 单一同位素质量: 364.1710824
• SMILES: c1c(=O)n(ncc1N1CCN(CCC1)C)Cc1c(OC(F)F)cccc1
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C18H22F2N4O2/c1-22-7-4-8-23(10-9-22)15-11-17(25)24(21-12-15)13-14-5-2-3-6-16(14)26-18(19)20/h2-3,5-6,11-12,18H,4,7-10,13H2,1H3
• InChIKey: TVVIHNYWMKZRMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(difluoromethoxy)phenyl]methyl}-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{[2-(difluoromethoxy)phenyl]methyl}-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
• 别名: 2-[2-(difluoromethoxy)benzyl]-5-(4-methyl-1,4-diazepan-1-yl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1268195
• LogD (pH = 7.4): 0.52270967
• Log P: 2.002966
• 摩尔折射率: 96.552 cm^3
• 极化性: 35.481754 Å^3
• 极化表面积: 48.38 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: 1.89
• LOG S: -3.47
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4