N-[(5-chloro-2-methoxyphenyl)methyl]-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-methylacetamide

• ChemBase编号: 332310
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N(Cc1c(ccc(c1)Cl)OC)C
• Canonical SMILES: COc1ccc(cc1CN(C(=O)Cn1ncc(cc1=O)N(C)C)C)Cl
• InChI: InChI=1S/C17H21ClN4O3/c1-20(2)14-8-16(23)22(19-9-14)11-17(24)21(3)10-12-7-13(18)5-6-15(12)25-4/h5-9H,10-11H2,1-4H3
• InChIKey: XLNWNCCMVOSTDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-methylacetamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide
• 别名: N-(5-chloro-2-methoxybenzyl)-2-[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.602101
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8915657
• LogD (pH = 7.4): 0.89156574
• Log P: 0.89156574
• 摩尔折射率: 98.1326 cm^3
• 极化性: 36.48996 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: 1.24
• LOG S: -2.92
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6