3-tert-butyl-1-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}urea

• ChemBase编号: 407486
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: c1c(N2CC(OCC2)CCNC(=O)NC(C)(C)C)cnn(c1=O)C
• Canonical SMILES: O=C(NC(C)(C)C)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H27N5O3/c1-16(2,3)19-15(23)17-6-5-13-11-21(7-8-24-13)12-9-14(22)20(4)18-10-12/h9-10,13H,5-8,11H2,1-4H3,(H2,17,19,23)
• InChIKey: ICBLUVYZTPTNPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.14

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.991554
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5304954
• LogD (pH = 7.4): -0.5304943
• Log P: -0.5304943
• 摩尔折射率: 92.9345 cm^3
• 极化性: 34.667267 Å^3
• 极化表面积: 86.27 Å^2