3,3,3-trifluoro-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}propanamide

• ChemBase编号: 382081
• 分子式: C14H19F3N4O3
• 平均质量: 348.3208696
• 单一同位素质量: 348.14092515
• SMILES: c1c(N2CC(OCC2)CCNC(=O)CC(F)(F)F)cnn(c1=O)C
• Canonical SMILES: O=C(CC(F)(F)F)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C14H19F3N4O3/c1-20-13(23)6-10(8-19-20)21-4-5-24-11(9-21)2-3-18-12(22)7-14(15,16)17/h6,8,11H,2-5,7,9H2,1H3,(H,18,22)
• InChIKey: IZNKKIRKVZPARU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}propanamide
• IUPAC传统名: 3,3,3-trifluoro-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}propanamide
• 别名: 3,3,3-trifluoro-N-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 10.798049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4096246
• LogD (pH = 7.4): -0.40978885
• Log P: -0.4096215
• 摩尔折射率: 81.1149 cm^3
• 极化性: 29.355953 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.25
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5