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

• ChemBase编号: 795394
• 分子式: C17H24N6O4
• 平均质量: 376.41026
• 单一同位素质量: 376.18590328
• SMILES: c1(c(onc1C)C)NC(=O)NCCC1CN(c2cc(=O)n(nc2)C)CCO1
• Canonical SMILES: O=C(Nc1c(C)noc1C)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H24N6O4/c1-11-16(12(2)27-21-11)20-17(25)18-5-4-14-10-23(6-7-26-14)13-8-15(24)22(3)19-9-13/h8-9,14H,4-7,10H2,1-3H3,(H2,18,20,25)
• InChIKey: KNEHZNKTQSBJRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}urea
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}urea
• 别名: N-(3,5-dimethylisoxazol-4-yl)-N'-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 10.799784
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.87142557
• LogD (pH = 7.4): -0.8715731
• Log P: -0.8714086
• 摩尔折射率: 101.8705 cm^3
• 极化性: 36.484444 Å^3
• 极化表面积: 112.3 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: 6
• 质子供体: 2
• Log P: -0.12
• LOG S: -3.15
• 极化表面积: 114.52 Å^2
• 可自由旋转的化学键: 5