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

• ChemBase编号: 627165
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC1ON=C(C1)c1ccccc1
• Canonical SMILES: CN(c1cnn(c(=O)c1)CC1ON=C(C1)c1ccccc1)C
• InChI: InChI=1S/C16H18N4O2/c1-19(2)13-8-16(21)20(17-10-13)11-14-9-15(18-22-14)12-6-4-3-5-7-12/h3-8,10,14H,9,11H2,1-2H3
• InChIKey: ZMPBUXMKKOKYOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyridazin-3-one
• 别名: 5-(dimethylamino)-2-[(3-phenyl-4,5-dihydro-5-isoxazolyl)methyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.324558
• LogD (pH = 7.4): 1.346951
• Log P: 1.3472441
• 摩尔折射率: 85.1581 cm^3
• 极化性: 31.530794 Å^3
• 极化表面积: 57.5 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: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.71
• 极化表面积: 59.72 Å^2
• 可自由旋转的化学键: 4