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

• ChemBase编号: 702977
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: n1c(c(oc1c1cc(OC)ccc1)C)Cn1c(=O)cc(cn1)N1CCOCC1
• Canonical SMILES: COc1cccc(c1)c1oc(c(n1)Cn1ncc(cc1=O)N1CCOCC1)C
• InChI: InChI=1S/C20H22N4O4/c1-14-18(22-20(28-14)15-4-3-5-17(10-15)26-2)13-24-19(25)11-16(12-21-24)23-6-8-27-9-7-23/h3-5,10-12H,6-9,13H2,1-2H3
• InChIKey: NLOODMXPEOCFRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1982838
• LogD (pH = 7.4): 1.1983222
• Log P: 1.1983227
• 摩尔折射率: 115.1406 cm^3
• 极化性: 39.531425 Å^3
• 极化表面积: 80.4 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: 6
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.19
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5