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

• ChemBase编号: 545432
• 分子式: C14H22N4O4
• 平均质量: 310.34888
• 单一同位素质量: 310.1641052
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N(CC1OCCOC1)C
• Canonical SMILES: O=C(N(CC1COCCO1)C)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C14H22N4O4/c1-16(2)11-6-13(19)18(15-7-11)9-14(20)17(3)8-12-10-21-4-5-22-12/h6-7,12H,4-5,8-10H2,1-3H3
• InChIKey: ZRKSUELXXNSBDJ-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-(1,4-dioxan-2-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylacetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-(1,4-dioxan-2-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.622726
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4849899
• LogD (pH = 7.4): -1.4849896
• Log P: -1.4849896
• 摩尔折射率: 82.0402 cm^3
• 极化性: 30.586853 Å^3
• 极化表面积: 74.68 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: 5
• 质子供体: 0
• Log P: -2.01
• LOG S: -1.05
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5