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

• ChemBase编号: 471582
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)Cc1nc(oc1)C
• Canonical SMILES: Cc1occ(n1)Cn1ncc(cc1=O)N1CCOCC1
• InChI: InChI=1S/C13H16N4O3/c1-10-15-11(9-20-10)8-17-13(18)6-12(7-14-17)16-2-4-19-5-3-16/h6-7,9H,2-5,8H2,1H3
• InChIKey: KZNDWQGSMMMUDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7453347
• LogD (pH = 7.4): -0.7452737
• Log P: -0.74527293
• 摩尔折射率: 72.8668 cm^3
• 极化性: 26.804907 Å^3
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.49
• LOG S: -2.11
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 3