N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 858221
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)CC(=O)Nc1cc2c(OC(C2)C)cc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCOCC1)Nc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C19H22N4O4/c1-13-8-14-9-15(2-3-17(14)27-13)21-18(24)12-23-19(25)10-16(11-20-23)22-4-6-26-7-5-22/h2-3,9-11,13H,4-8,12H2,1H3,(H,21,24)
• InChIKey: LACOHADQXRAVAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-[4-(morpholin-4-yl)-6-oxopyridazin-1-yl]acetamide
• 别名: N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-[4-(4-morpholinyl)-6-oxo-1(6H)-pyridazinyl]acetamide

理论计算性质

Provided by Chembridge

• LOG S: -3.46
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.29

JChem

• 摩尔折射率: 102.1798 cm^3
• 极化性: 37.456593 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.700563
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5949031
• LogD (pH = 7.4): 0.5948817
• Log P: 0.5949034