2-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 786345
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)Cc1cc(no1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)Cn1ncc(cc1=O)N1CCOCC1
• InChI: InChI=1S/C19H20N4O3/c1-14-2-4-15(5-3-14)18-11-17(26-21-18)13-23-19(24)10-16(12-20-23)22-6-8-25-9-7-22/h2-5,10-12H,6-9,13H2,1H3
• InChIKey: PODWKFFBUIPIJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9393421
• LogD (pH = 7.4): 1.9393426
• Log P: 1.9393427
• 摩尔折射率: 99.3638 cm^3
• 极化性: 37.66309 Å^3
• 极化表面积: 71.17 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: 1.48
• LOG S: -3.03
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4