5-(dimethylamino)-2-{2-[3-(2-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 446933
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C19H24N4O3/c1-4-14-7-5-6-8-17(14)26-16-11-22(12-16)19(25)13-23-18(24)9-15(10-20-23)21(2)3/h5-10,16H,4,11-13H2,1-3H3
• InChIKey: HVULKZBXJCMBPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-{2-[3-(2-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-{2-[3-(2-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}pyridazin-3-one
• 别名: 5-(dimethylamino)-2-{2-[3-(2-ethylphenoxy)-1-azetidinyl]-2-oxoethyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.564512
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2110009
• LogD (pH = 7.4): 1.211001
• Log P: 1.211001
• 摩尔折射率: 100.1476 cm^3
• 极化性: 37.46994 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.92
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6