1-{2-[4-(4-cyanophenyl)phenoxy]ethyl}-3-hydroxy-1-methylurea

• ChemBase编号: 4625
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c1cc(ccc1c1ccc(cc1)C#N)OCCN(C)C(=O)NO
• Canonical SMILES: ONC(=O)N(CCOc1ccc(cc1)c1ccc(cc1)C#N)C
• InChI: InChI=1S/C17H17N3O3/c1-20(17(21)19-22)10-11-23-16-8-6-15(7-9-16)14-4-2-13(12-18)3-5-14/h2-9,22H,10-11H2,1H3,(H,19,21)
• InChIKey: GVMUNGGWXRKCEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(4-cyanophenyl)phenoxy]ethyl}-3-hydroxy-1-methylurea
• IUPAC传统名: 1-{2-[4-(4-cyanophenyl)phenoxy]ethyl}-3-hydroxy-1-methylurea
• 别名: N-{2-[(4'-CYANO-1,1'-BIPHENYL-4-YL)OXY]ETHYL}-N'-HYDROXY-N-METHYLUREA

登记号

• PubChem SID: 99443442; 160968057
• PubChem CID: 5326979

理论计算性质

JChem

• Acid pKa: 10.062014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.227696
• LogD (pH = 7.4): 2.2267756
• Log P: 2.2277076
• 摩尔折射率: 86.1106 cm^3
• 极化性: 34.102905 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.45
• LOG S: -4.21
• 溶解度: 1.93e-02 g/l

详细说明

DrugBank - DB06971

Drug information: experimental