4-fluoro-2-methoxy-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}benzamide

• ChemBase编号: 352591
• 分子式: C19H23FN4O4
• 平均质量: 390.4087232
• 单一同位素质量: 390.17033346
• SMILES: c1c(N2CC(OCC2)CCNC(=O)c2c(cc(cc2)F)OC)cnn(c1=O)C
• Canonical SMILES: COc1cc(F)ccc1C(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H23FN4O4/c1-23-18(25)10-14(11-22-23)24-7-8-28-15(12-24)5-6-21-19(26)16-4-3-13(20)9-17(16)27-2/h3-4,9-11,15H,5-8,12H2,1-2H3,(H,21,26)
• InChIKey: MVARFBDQJMWLDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-2-methoxy-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}benzamide
• IUPAC传统名: 4-fluoro-2-methoxy-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}benzamide
• 别名: 4-fluoro-2-methoxy-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.946539
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.36461967
• LogD (pH = 7.4): 0.36462057
• Log P: 0.3646207
• 摩尔折射率: 102.9056 cm^3
• 极化性: 37.792217 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.12
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6