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

• ChemBase编号: 818337
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1c(N2CC(OCC2)CCNC(=O)CCCC)cnn(c1=O)C
• Canonical SMILES: CCCCC(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H26N4O3/c1-3-4-5-15(21)17-7-6-14-12-20(8-9-23-14)13-10-16(22)19(2)18-11-13/h10-11,14H,3-9,12H2,1-2H3,(H,17,21)
• InChIKey: PCGSIKCUUHSXTR-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}pentanamide
• IUPAC传统名: N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}pentanamide
• 别名: N-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}pentanamide

理论计算性质

JChem

• Acid pKa: 15.673408
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.115087636
• LogD (pH = 7.4): 0.11508872
• Log P: 0.11508874
• 摩尔折射率: 89.3844 cm^3
• 极化性: 33.51414 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.0
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7