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

• ChemBase编号: 852504
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1c(N2CC(OCC2)CCNC(=O)CCC(C)C)cnn(c1=O)C
• Canonical SMILES: CC(CCC(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C17H28N4O3/c1-13(2)4-5-16(22)18-7-6-15-12-21(8-9-24-15)14-10-17(23)20(3)19-11-14/h10-11,13,15H,4-9,12H2,1-3H3,(H,18,22)
• InChIKey: MWTDEPCBPBLFRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}pentanamide
• IUPAC传统名: 4-methyl-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}pentanamide
• 别名: 4-methyl-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: 15.721708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40210667
• LogD (pH = 7.4): 0.40210783
• Log P: 0.40210783
• 摩尔折射率: 93.933 cm^3
• 极化性: 35.34793 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: 0.88
• LOG S: -2.4
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7