1-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}urea

• ChemBase编号: 792702
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: c1(nc(cs1)CNC(=O)Nc1c(OCC(=C)C)cccc1)N1CCOCC1
• Canonical SMILES: CC(=C)COc1ccccc1NC(=O)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C19H24N4O3S/c1-14(2)12-26-17-6-4-3-5-16(17)22-18(24)20-11-15-13-27-19(21-15)23-7-9-25-10-8-23/h3-6,13H,1,7-12H2,2H3,(H2,20,22,24)
• InChIKey: NQQGWHVLWLSIEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}urea
• IUPAC传统名: 1-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}urea
• 别名: N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-N'-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.957501
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.956201
• LogD (pH = 7.4): 2.9565418
• Log P: 2.9565578
• 摩尔折射率: 106.6775 cm^3
• 极化性: 40.010628 Å^3
• 极化表面积: 75.72 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: 2
• Log P: 1.68
• LOG S: -3.47
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 7