2-[(3,5-dimethoxyphenyl)methyl]-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 756622
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1c(=O)n(ncc1N1CCOCC1)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)Cn1ncc(cc1=O)N1CCOCC1
• InChI: InChI=1S/C17H21N3O4/c1-22-15-7-13(8-16(10-15)23-2)12-20-17(21)9-14(11-18-20)19-3-5-24-6-4-19/h7-11H,3-6,12H2,1-2H3
• InChIKey: QZGJUSMRZUJRIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-dimethoxyphenyl)methyl]-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(3,5-dimethoxyphenyl)methyl]-5-(morpholin-4-yl)pyridazin-3-one
• 别名: 2-(3,5-dimethoxybenzyl)-5-morpholin-4-ylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7929563
• LogD (pH = 7.4): 0.79295653
• Log P: 0.79295653
• 摩尔折射率: 91.1653 cm^3
• 极化性: 34.03599 Å^3
• 极化表面积: 63.6 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: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.7
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 5