N-[(2-chlorophenyl)methyl]-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(2-methoxyethyl)acetamide

• ChemBase编号: 550090
• 分子式: C18H23ClN4O3
• 平均质量: 378.85322
• 单一同位素质量: 378.1458683
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N(Cc1c(Cl)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)Cn1ncc(cc1=O)N(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C18H23ClN4O3/c1-21(2)15-10-17(24)23(20-11-15)13-18(25)22(8-9-26-3)12-14-6-4-5-7-16(14)19/h4-7,10-11H,8-9,12-13H2,1-3H3
• InChIKey: FYDIPRQWHJXSEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(2-methoxyethyl)acetamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-(2-methoxyethyl)acetamide
• 别名: N-(2-chlorobenzyl)-2-[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.547555
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0022614
• LogD (pH = 7.4): 1.0022615
• Log P: 1.0022615
• 摩尔折射率: 102.7129 cm^3
• 极化性: 38.34665 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.29
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8