2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(furan-3-ylmethyl)-N-methylacetamide

• ChemBase编号: 460477
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N(Cc1cocc1)C
• Canonical SMILES: O=C(N(Cc1cocc1)C)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C14H18N4O3/c1-16(2)12-6-13(19)18(15-7-12)9-14(20)17(3)8-11-4-5-21-10-11/h4-7,10H,8-9H2,1-3H3
• InChIKey: IHYQKZXJUMGRHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(furan-3-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-(furan-3-ylmethyl)-N-methylacetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-(3-furylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.602313
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4145622
• LogD (pH = 7.4): -0.41456214
• Log P: -0.41456214
• 摩尔折射率: 79.378 cm^3
• 极化性: 28.97932 Å^3
• 极化表面积: 69.36 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: 4
• 质子供体: 0
• Log P: -1.11
• LOG S: -1.68
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 5