N-(4-methoxyphenyl)-2-{4-[2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]morpholin-3-yl}acetamide

• ChemBase编号: 742889
• 分子式: C20H24N4O5
• 平均质量: 400.42836
• 单一同位素质量: 400.17466989
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1C(CC(=O)Nc2ccc(cc2)OC)COCC1
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC1COCCN1C(=O)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C20H24N4O5/c1-14-3-8-19(26)24(22-14)12-20(27)23-9-10-29-13-16(23)11-18(25)21-15-4-6-17(28-2)7-5-15/h3-8,16H,9-13H2,1-2H3,(H,21,25)
• InChIKey: ZBVHACAXKQMIQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxyphenyl)-2-{4-[2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-(4-methoxyphenyl)-2-{4-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]morpholin-3-yl}acetamide
• 别名: N-(4-methoxyphenyl)-2-{4-[(3-methyl-6-oxo-1(6H)-pyridazinyl)acetyl]-3-morpholinyl}acetamide

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.34
• LOG S: -3.14
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.12193544
• LogD (pH = 7.4): -0.12193546
• Log P: -0.12193543
• 摩尔折射率: 107.3035 cm^3
• 极化性: 40.1973 Å^3
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.639553
• 质子受体: 6