N-(2,3-dihydro-1H-inden-4-yl)-2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 518126
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)CC(=O)Nc1c2c(ccc1)CCC2
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCOCC1)Nc1cccc2c1CCC2
• InChI: InChI=1S/C19H22N4O3/c24-18(21-17-6-2-4-14-3-1-5-16(14)17)13-23-19(25)11-15(12-20-23)22-7-9-26-10-8-22/h2,4,6,11-12H,1,3,5,7-10,13H2,(H,21,24)
• InChIKey: YKRASNKHQMVGHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.690027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3037963
• LogD (pH = 7.4): 1.3037745
• Log P: 1.3037966
• 摩尔折射率: 100.8694 cm^3
• 极化性: 36.676357 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.28
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4