2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[(2-ethoxyphenyl)methyl]-N-ethylacetamide

• ChemBase编号: 353330
• 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(Cc1c(OCC)cccc1)CC
• Canonical SMILES: CCOc1ccccc1CN(C(=O)Cn1nc(Cl)ccc1=O)CC
• InChI: InChI=1S/C17H20ClN3O3/c1-3-20(11-13-7-5-6-8-14(13)24-4-2)17(23)12-21-16(22)10-9-15(18)19-21/h5-10H,3-4,11-12H2,1-2H3
• InChIKey: BEPOJTMBLJYVLJ-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-ethoxyphenyl)methyl]-N-ethylacetamide
• IUPAC传统名: 2-(3-chloro-6-oxopyridazin-1-yl)-N-[(2-ethoxyphenyl)methyl]-N-ethylacetamide
• 别名: 2-(3-chloro-6-oxopyridazin-1(6H)-yl)-N-(2-ethoxybenzyl)-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 15.569982
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7614598
• LogD (pH = 7.4): 1.7614598
• Log P: 1.7614598
• 摩尔折射率: 93.9147 cm^3
• 极化性: 35.320908 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: 0.66
• LOG S: -2.31
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7