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

• ChemBase编号: 323365
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)CC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)Cn1ncc(cc1=O)N1CCOCC1
• InChI: InChI=1S/C14H20N4O3/c1-2-11-7-13(21-16-11)10-18-14(19)8-12(9-15-18)17-3-5-20-6-4-17/h8-9,13H,2-7,10H2,1H3
• InChIKey: HMONUIKWKHRPNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-(morpholin-4-yl)pyridazin-3-one
• 别名: 2-[(3-ethyl-4,5-dihydro-5-isoxazolyl)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): 0.39542618
• LogD (pH = 7.4): 0.40454847
• Log P: 0.404666
• 摩尔折射率: 78.5935 cm^3
• 极化性: 29.338417 Å^3
• 极化表面积: 66.73 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: -0.24
• LOG S: -2.44
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 4