3-[4-(morpholin-4-yl)butan-2-yl]-1-(3-phenoxyphenyl)urea

• ChemBase编号: 473472
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(Nc1cc(Oc2ccccc2)ccc1)NC(CCN1CCOCC1)C
• Canonical SMILES: CC(NC(=O)Nc1cccc(c1)Oc1ccccc1)CCN1CCOCC1
• InChI: InChI=1S/C21H27N3O3/c1-17(10-11-24-12-14-26-15-13-24)22-21(25)23-18-6-5-9-20(16-18)27-19-7-3-2-4-8-19/h2-9,16-17H,10-15H2,1H3,(H2,22,23,25)
• InChIKey: VSIOJWVOPRDYEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(morpholin-4-yl)butan-2-yl]-1-(3-phenoxyphenyl)urea
• IUPAC传统名: 3-[4-(morpholin-4-yl)butan-2-yl]-1-(3-phenoxyphenyl)urea
• 别名: N-(1-methyl-3-morpholin-4-ylpropyl)-N'-(3-phenoxyphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.112857
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2415718
• LogD (pH = 7.4): 2.6906374
• Log P: 2.8780527
• 摩尔折射率: 107.113 cm^3
• 极化性: 41.05019 Å^3
• 极化表面积: 62.83 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: 3.77
• LOG S: -5.11
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7