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

• ChemBase编号: 546296
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)CC(=O)NCc1cc(ccc1)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCOCC1)NCc1cccc(c1)C
• InChI: InChI=1S/C18H22N4O3/c1-14-3-2-4-15(9-14)11-19-17(23)13-22-18(24)10-16(12-20-22)21-5-7-25-8-6-21/h2-4,9-10,12H,5-8,11,13H2,1H3,(H,19,23)
• InChIKey: LFOUHWJFHPUFOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.122403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.51643705
• LogD (pH = 7.4): 0.51643723
• Log P: 0.51643723
• 摩尔折射率: 96.0836 cm^3
• 极化性: 35.64596 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.88
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5