5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(morpholin-4-yl)ethyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 558752
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1c(=O)n(ncc1N1CCN(CCC1)C)CCN1CCOCC1
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)CCN1CCOCC1
• InChI: InChI=1S/C16H27N5O2/c1-18-3-2-4-20(7-5-18)15-13-16(22)21(17-14-15)8-6-19-9-11-23-12-10-19/h13-14H,2-12H2,1H3
• InChIKey: UFSRZGRNHBMGAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(morpholin-4-yl)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(morpholin-4-yl)ethyl]pyridazin-3-one
• 别名: 5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(4-morpholinyl)ethyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.4735146
• LogD (pH = 7.4): -2.1894565
• Log P: -0.6904502
• 摩尔折射率: 92.5609 cm^3
• 极化性: 34.60068 Å^3
• 极化表面积: 51.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.62
• LOG S: -2.32
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4