N-methyl-4-{[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]methyl}benzamide

• ChemBase编号: 575009
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1c(=O)n(ncc1N1CCOCC1)Cc1ccc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(cc1)Cn1ncc(cc1=O)N1CCOCC1
• InChI: InChI=1S/C17H20N4O3/c1-18-17(23)14-4-2-13(3-5-14)12-21-16(22)10-15(11-19-21)20-6-8-24-9-7-20/h2-5,10-11H,6-9,12H2,1H3,(H,18,23)
• InChIKey: MBOIEXDEQKVTHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]methyl}benzamide
• IUPAC传统名: N-methyl-4-{[4-(morpholin-4-yl)-6-oxopyridazin-1-yl]methyl}benzamide
• 别名: N-methyl-4-[(4-morpholin-4-yl-6-oxopyridazin-1(6H)-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.84669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18261488
• LogD (pH = 7.4): 0.18261541
• Log P: 0.18261544
• 摩尔折射率: 92.214 cm^3
• 极化性: 33.672016 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: 0.2
• LOG S: -3.08
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4