2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(2-methoxy-5-phenylphenyl)acetamide

• ChemBase编号: 553876
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)Nc1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1NC(=O)Cn1ncc(cc1=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c1-24(2)17-12-21(27)25(22-13-17)14-20(26)23-18-11-16(9-10-19(18)28-3)15-7-5-4-6-8-15/h4-13H,14H2,1-3H3,(H,23,26)
• InChIKey: VPRYYYRQYXCPPX-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-(2-methoxy-5-phenylphenyl)acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-phenylphenyl)acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-(4-methoxy-3-biphenylyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.447551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0041652
• LogD (pH = 7.4): 2.0041275
• Log P: 2.0041656
• 摩尔折射率: 110.5131 cm^3
• 极化性: 41.81734 Å^3
• 极化表面积: 74.24 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: 1
• Log P: 1.28
• LOG S: -3.06
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6