N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 581155
• 分子式: C19H27N5O4
• 平均质量: 389.44878
• 单一同位素质量: 389.20630437
• SMILES: c1(noc(c1)CC(C)C)C(=O)NCCC1CN(c2cc(=O)n(nc2)C)CCO1
• Canonical SMILES: CC(Cc1onc(c1)C(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C19H27N5O4/c1-13(2)8-16-10-17(22-28-16)19(26)20-5-4-15-12-24(6-7-27-15)14-9-18(25)23(3)21-11-14/h9-11,13,15H,4-8,12H2,1-3H3,(H,20,26)
• InChIKey: GPZJOWKPIDFASA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• 别名: 5-isobutyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.411811
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.58365643
• LogD (pH = 7.4): 0.58365345
• Log P: 0.5836572
• 摩尔折射率: 106.1193 cm^3
• 极化性: 38.86642 Å^3
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.2
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 7