3-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-[3-(prop-2-en-1-yloxy)phenyl]urea

• ChemBase编号: 669323
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)Nc1cc(OCC=C)ccc1)C
• Canonical SMILES: C=CCOc1cccc(c1)NC(=O)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H23N3O5S/c1-3-8-23-14-6-4-5-13(10-14)18-16(20)17-11-15-12-19(7-9-24-15)25(2,21)22/h3-6,10,15H,1,7-9,11-12H2,2H3,(H2,17,18,20)
• InChIKey: PYGWOYZNUGJTOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-[3-(prop-2-en-1-yloxy)phenyl]urea
• IUPAC传统名: 3-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-[3-(prop-2-en-1-yloxy)phenyl]urea
• 别名: N-[3-(allyloxy)phenyl]-N'-{[4-(methylsulfonyl)morpholin-2-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.143369
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.25650954
• LogD (pH = 7.4): 0.25650883
• Log P: 0.25650957
• 摩尔折射率: 94.7563 cm^3
• 极化性: 36.866802 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -3.08
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6