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

• ChemBase编号: 754699
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1c(=O)n(ncc1N1CCN(CCC1)C)CCOc1c(cc(cc1)C)C
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)CCOc1ccc(cc1C)C
• InChI: InChI=1S/C20H28N4O2/c1-16-5-6-19(17(2)13-16)26-12-11-24-20(25)14-18(15-21-24)23-8-4-7-22(3)9-10-23/h5-6,13-15H,4,7-12H2,1-3H3
• InChIKey: NJPNXFWAZVUNLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,4-dimethylphenoxy)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(2,4-dimethylphenoxy)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
• 别名: 2-[2-(2,4-dimethylphenoxy)ethyl]-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): -0.9494881
• LogD (pH = 7.4): 0.70004195
• Log P: 2.180298
• 摩尔折射率: 106.1019 cm^3
• 极化性: 39.531956 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: 2.27
• LOG S: -3.73
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5