2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[2-(2-ethylphenoxy)ethyl]-N-methylacetamide

• ChemBase编号: 447548
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)N(CCOc1c(CC)cccc1)C
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)Cn1nc(Cl)ccc1=O)C
• InChI: InChI=1S/C17H20ClN3O3/c1-3-13-6-4-5-7-14(13)24-11-10-20(2)17(23)12-21-16(22)9-8-15(18)19-21/h4-9H,3,10-12H2,1-2H3
• InChIKey: JDMKFLXKYIHCLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[2-(2-ethylphenoxy)ethyl]-N-methylacetamide
• IUPAC传统名: 2-(3-chloro-6-oxopyridazin-1-yl)-N-[2-(2-ethylphenoxy)ethyl]-N-methylacetamide
• 别名: 2-(3-chloro-6-oxopyridazin-1(6H)-yl)-N-[2-(2-ethylphenoxy)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.624096
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0830817
• LogD (pH = 7.4): 2.0830817
• Log P: 2.0830817
• 摩尔折射率: 93.5361 cm^3
• 极化性: 35.251076 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.86
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7