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

• ChemBase编号: 520175
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1c(N2CC(OCC2)CCNC(=O)C2CCCCC2)cnn(c1=O)C
• Canonical SMILES: O=C(C1CCCCC1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H28N4O3/c1-21-17(23)11-15(12-20-21)22-9-10-25-16(13-22)7-8-19-18(24)14-5-3-2-4-6-14/h11-12,14,16H,2-10,13H2,1H3,(H,19,24)
• InChIKey: PZNPUGVHLCWZTM-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}cyclohexanecarboxamide
• IUPAC传统名: N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}cyclohexanecarboxamide
• 别名: N-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.618836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6389165
• LogD (pH = 7.4): 0.63891774
• Log P: 0.6389178
• 摩尔折射率: 96.7577 cm^3
• 极化性: 36.46371 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.6
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5